(4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide

C243H303F7N34O29S2 — CID 159783240

IUPAC(4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
SMILESCC(=O)N1CCC(Nc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)N1CCC(Oc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CS(=O)(=O)N1CCC(Cc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)C1=Cc2c(F)cccc2C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc2ccccc12.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCN(CC(F)(F)F)C2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCN(CC(F)(F)F)CC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2COC2)c1
InChIInChI=1S/C26H33F3N4O2.C26H34N4O3.C26H33N3O4.C25H31F3N4O2.C25H34N4O4S.C24H33N5O4S.C24H31N3O3.C23H24N2O2.C22H23FN2O2.C22H27N3O3/c27-26(28,29)18-32-8-5-19(6-9-32)11-20-12-23(14-30-13-20)25(35)31-15-24(34)17-33-10-7-21-3-1-2-4-22(21)16-33;1-19(31)30-12-9-23(10-13-30)28-24-14-22(15-27-16-24)26(33)7-6-25(32)18-29-11-8-20-4-2-3-5-21(20)17-29;1-19(30)29-12-9-24(10-13-29)33-25-14-22(15-27-16-25)26(32)7-6-23(31)18-28-11-8-20-4-2-3-5-21(20)17-28;26-25(27,28)17-32-7-5-18(14-32)9-19-10-22(12-29-11-19)24(34)30-13-23(33)16-31-8-6-20-3-1-2-4-21(20)15-31;1-34(32,33)29-10-6-19(7-11-29)12-20-13-23(15-26-14-20)25(31)27-16-24(30)18-28-9-8-21-4-2-3-5-22(21)17-28;1-34(32,33)29-10-6-18(7-11-29)12-21-13-23(27-17-26-21)24(31)25-14-22(30)16-28-9-8-19-4-2-3-5-20(19)15-28;28-23(17-27-8-5-20-3-1-2-4-21(20)16-27)15-26-24(29)22-12-19(13-25-14-22)11-18-6-9-30-10-7-18;26-20(16-25-13-12-17-6-1-2-8-19(17)15-25)14-24-23(27)22-11-5-9-18-7-3-4-10-21(18)22;23-21-7-3-6-16-10-18(11-20(16)21)22(27)24-12-19(26)14-25-9-8-15-4-1-2-5-17(15)13-25;26-21(13-25-6-5-18-3-1-2-4-19(18)12-25)11-24-22(27)20-8-16(9-23-10-20)7-17-14-28-15-17/h1-4,12-14,19,24,34H,5-11,15-18H2,(H,31,35);2-5,14-16,23,25,28,32H,6-13,17-18H2,1H3;2-5,14-16,23-24,31H,6-13,17-18H2,1H3;1-4,10-12,18,23,33H,5-9,13-17H2,(H,30,34);2-5,13-15,19,24,30H,6-12,16-18H2,1H3,(H,27,31);2-5,13,17-18,22,30H,6-12,14-16H2,1H3,(H,25,31);1-4,12-14,18,23,28H,5-11,15-17H2,(H,26,29);1-11,20,26H,12-16H2,(H,24,27);1-7,11,19,26H,8-10,12-14H2,(H,24,27);1-4,8-10,17,21,26H,5-7,11-15H2,(H,24,27)/t24-;25-;23-;18?,23-;24-;22-;23-;20-;19-;21-/m0000000000/s1
InChIKeyNHPYMHMIHZMFRK-AKEZANSWSA-N
MW4361.43 g/mol
LogP22.64
Rot. Bonds72

About (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide

(4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide (PubChem CID 159783240) has the molecular formula C243H303F7N34O29S2 and a molecular weight of 4361.43 g/mol. Its IUPAC name is (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
PubChem CID159783240
Molecular FormulaC243H303F7N34O29S2
Molecular Weight4361.43 g/mol
Exact Mass4358.26
IUPAC Name(4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
SMILESCC(=O)N1CCC(Nc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)N1CCC(Oc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CS(=O)(=O)N1CCC(Cc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)C1=Cc2c(F)cccc2C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc2ccccc12.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCN(CC(F)(F)F)C2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCN(CC(F)(F)F)CC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2COC2)c1
InChIInChI=1S/C26H33F3N4O2.C26H34N4O3.C26H33N3O4.C25H31F3N4O2.C25H34N4O4S.C24H33N5O4S.C24H31N3O3.C23H24N2O2.C22H23FN2O2.C22H27N3O3/c27-26(28,29)18-32-8-5-19(6-9-32)11-20-12-23(14-30-13-20)25(35)31-15-24(34)17-33-10-7-21-3-1-2-4-22(21)16-33;1-19(31)30-12-9-23(10-13-30)28-24-14-22(15-27-16-24)26(33)7-6-25(32)18-29-11-8-20-4-2-3-5-21(20)17-29;1-19(30)29-12-9-24(10-13-29)33-25-14-22(15-27-16-25)26(32)7-6-23(31)18-28-11-8-20-4-2-3-5-21(20)17-28;26-25(27,28)17-32-7-5-18(14-32)9-19-10-22(12-29-11-19)24(34)30-13-23(33)16-31-8-6-20-3-1-2-4-21(20)15-31;1-34(32,33)29-10-6-19(7-11-29)12-20-13-23(15-26-14-20)25(31)27-16-24(30)18-28-9-8-21-4-2-3-5-22(21)17-28;1-34(32,33)29-10-6-18(7-11-29)12-21-13-23(27-17-26-21)24(31)25-14-22(30)16-28-9-8-19-4-2-3-5-20(19)15-28;28-23(17-27-8-5-20-3-1-2-4-21(20)16-27)15-26-24(29)22-12-19(13-25-14-22)11-18-6-9-30-10-7-18;26-20(16-25-13-12-17-6-1-2-8-19(17)15-25)14-24-23(27)22-11-5-9-18-7-3-4-10-21(18)22;23-21-7-3-6-16-10-18(11-20(16)21)22(27)24-12-19(26)14-25-9-8-15-4-1-2-5-17(15)13-25;26-21(13-25-6-5-18-3-1-2-4-19(18)12-25)11-24-22(27)20-8-16(9-23-10-20)7-17-14-28-15-17/h1-4,12-14,19,24,34H,5-11,15-18H2,(H,31,35);2-5,14-16,23,25,28,32H,6-13,17-18H2,1H3;2-5,14-16,23-24,31H,6-13,17-18H2,1H3;1-4,10-12,18,23,33H,5-9,13-17H2,(H,30,34);2-5,13-15,19,24,30H,6-12,16-18H2,1H3,(H,27,31);2-5,13,17-18,22,30H,6-12,14-16H2,1H3,(H,25,31);1-4,12-14,18,23,28H,5-11,15-17H2,(H,26,29);1-11,20,26H,12-16H2,(H,24,27);1-7,11,19,26H,8-10,12-14H2,(H,24,27);1-4,8-10,17,21,26H,5-7,11-15H2,(H,24,27)/t24-;25-;23-;18?,23-;24-;22-;23-;20-;19-;21-/m0000000000/s1
InChIKeyNHPYMHMIHZMFRK-AKEZANSWSA-N
XLogP22.64
TPSA779.23 Ų
H-Bond Donors19
H-Bond Acceptors51
Rotatable Bonds72
Heavy Atoms315
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004361.43
LogP ≤ 522.64
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1051

Analyze (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide (CID 159783240) is (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide is CC(=O)N1CCC(Nc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)N1CCC(Oc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CS(=O)(=O)N1CCC(Cc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)C1=Cc2c(F)cccc2C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc2ccccc12.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCN(CC(F)(F)F)C2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCN(CC(F)(F)F)CC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2COC2)c1.
What is the InChIKey of (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
The InChIKey is NHPYMHMIHZMFRK-AKEZANSWSA-N. The full InChI is InChI=1S/C26H33F3N4O2.C26H34N4O3.C26H33N3O4.C25H31F3N4O2.C25H34N4O4S.C24H33N5O4S.C24H31N3O3.C23H24N2O2.C22H23FN2O2.C22H27N3O3/c27-26(28,29)18-32-8-5-19(6-9-32)11-20-12-23(14-30-13-20)25(35)31-15-24(34)17-33-10-7-21-3-1-2-4-22(21)16-33;1-19(31)30-12-9-23(10-13-30)28-24-14-22(15-27-16-24)26(33)7-6-25(32)18-29-11-8-20-4-2-3-5-21(20)17-29;1-19(30)29-12-9-24(10-13-29)33-25-14-22(15-27-16-25)26(32)7-6-23(31)18-28-11-8-20-4-2-3-5-21(20)17-28;26-25(27,28)17-32-7-5-18(14-32)9-19-10-22(12-29-11-19)24(34)30-13-23(33)16-31-8-6-20-3-1-2-4-21(20)15-31;1-34(32,33)29-10-6-19(7-11-29)12-20-13-23(15-26-14-20)25(31)27-16-24(30)18-28-9-8-21-4-2-3-5-22(21)17-28;1-34(32,33)29-10-6-18(7-11-29)12-21-13-23(27-17-26-21)24(31)25-14-22(30)16-28-9-8-19-4-2-3-5-20(19)15-28;28-23(17-27-8-5-20-3-1-2-4-21(20)16-27)15-26-24(29)22-12-19(13-25-14-22)11-18-6-9-30-10-7-18;26-20(16-25-13-12-17-6-1-2-8-19(17)15-25)14-24-23(27)22-11-5-9-18-7-3-4-10-21(18)22;23-21-7-3-6-16-10-18(11-20(16)21)22(27)24-12-19(26)14-25-9-8-15-4-1-2-5-17(15)13-25;26-21(13-25-6-5-18-3-1-2-4-19(18)12-25)11-24-22(27)20-8-16(9-23-10-20)7-17-14-28-15-17/h1-4,12-14,19,24,34H,5-11,15-18H2,(H,31,35);2-5,14-16,23,25,28,32H,6-13,17-18H2,1H3;2-5,14-16,23-24,31H,6-13,17-18H2,1H3;1-4,10-12,18,23,33H,5-9,13-17H2,(H,30,34);2-5,13-15,19,24,30H,6-12,16-18H2,1H3,(H,27,31);2-5,13,17-18,22,30H,6-12,14-16H2,1H3,(H,25,31);1-4,12-14,18,23,28H,5-11,15-17H2,(H,26,29);1-11,20,26H,12-16H2,(H,24,27);1-7,11,19,26H,8-10,12-14H2,(H,24,27);1-4,8-10,17,21,26H,5-7,11-15H2,(H,24,27)/t24-;25-;23-;18?,23-;24-;22-;23-;20-;19-;21-/m0000000000/s1.
What are the key properties of (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
(4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide has a molecular weight of 4361.43 g/mol, XLogP of 22.64, 72 rotatable bonds, 19 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]naphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 159783240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).