2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide

C197H259ClF3N37O18 — CID 158378099

IUPAC2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
SMILESCC(=O)N1CCN(c2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc(NC3CCC3)n2)CC1.CC(C)N1CCN(c2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc(NC3CCC3)n2)CC1.Cc1cnc(CC2CCN(C)C2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CCN(CC(F)(F)F)C2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CCNC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CN(C)C2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1nc(CC2COC2)cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)n1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2nc(Cl)ccc2n1
InChIInChI=1S/C29H42N6O2.C28H38N6O3.C26H33F3N4O2.C25H34N4O2.2C24H32N4O2.C22H28N4O3.C19H20ClN5O2/c1-21(2)34-12-14-35(15-13-34)28-17-24(16-27(32-28)31-25-8-5-9-25)29(37)30-18-26(36)20-33-11-10-22-6-3-4-7-23(22)19-33;1-20(35)33-11-13-34(14-12-33)27-16-23(15-26(31-27)30-24-7-4-8-24)28(37)29-17-25(36)19-32-10-9-21-5-2-3-6-22(21)18-32;1-18-12-30-22(10-19-6-8-33(14-19)17-26(27,28)29)11-24(18)25(35)31-13-23(34)16-32-9-7-20-4-2-3-5-21(20)15-32;1-18-13-26-22(11-19-7-9-28(2)15-19)12-24(18)25(31)27-14-23(30)17-29-10-8-20-5-3-4-6-21(20)16-29;1-17-11-25-21(9-18-13-27(2)14-18)10-23(17)24(30)26-12-22(29)16-28-8-7-19-5-3-4-6-20(19)15-28;1-17-12-26-21(10-18-6-8-25-13-18)11-23(17)24(30)27-14-22(29)16-28-9-7-19-4-2-3-5-20(19)15-28;1-15-24-19(8-16-13-29-14-16)9-21(25-15)22(28)23-10-20(27)12-26-7-6-17-4-2-3-5-18(17)11-26;20-17-5-6-18-22-16(12-25(18)23-17)19(27)21-9-15(26)11-24-8-7-13-3-1-2-4-14(13)10-24/h3-4,6-7,16-17,21,25-26,36H,5,8-15,18-20H2,1-2H3,(H,30,37)(H,31,32);2-3,5-6,15-16,24-25,36H,4,7-14,17-19H2,1H3,(H,29,37)(H,30,31);2-5,11-12,19,23,34H,6-10,13-17H2,1H3,(H,31,35);3-6,12-13,19,23,30H,7-11,14-17H2,1-2H3,(H,27,31);3-6,10-11,18,22,29H,7-9,12-16H2,1-2H3,(H,26,30);2-5,11-12,18,22,25,29H,6-10,13-16H2,1H3,(H,27,30);2-5,9,16,20,27H,6-8,10-14H2,1H3,(H,23,28);1-6,12,15,26H,7-11H2,(H,21,27)/t26-;25-;2*19?,23-;22-;18?,22-;20-;15-/m00000000/s1
InChIKeyGVLINDVCMYKNJB-KHKRVTQWSA-N
MW3525.93 g/mol
LogP15.58
Rot. Bonds58

About 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide

2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide (PubChem CID 158378099) has the molecular formula C197H259ClF3N37O18 and a molecular weight of 3525.93 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
PubChem CID158378099
Molecular FormulaC197H259ClF3N37O18
Molecular Weight3525.93 g/mol
Exact Mass3523.01
IUPAC Name2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
SMILESCC(=O)N1CCN(c2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc(NC3CCC3)n2)CC1.CC(C)N1CCN(c2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc(NC3CCC3)n2)CC1.Cc1cnc(CC2CCN(C)C2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CCN(CC(F)(F)F)C2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CCNC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CN(C)C2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1nc(CC2COC2)cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)n1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2nc(Cl)ccc2n1
InChIInChI=1S/C29H42N6O2.C28H38N6O3.C26H33F3N4O2.C25H34N4O2.2C24H32N4O2.C22H28N4O3.C19H20ClN5O2/c1-21(2)34-12-14-35(15-13-34)28-17-24(16-27(32-28)31-25-8-5-9-25)29(37)30-18-26(36)20-33-11-10-22-6-3-4-7-23(22)19-33;1-20(35)33-11-13-34(14-12-33)27-16-23(15-26(31-27)30-24-7-4-8-24)28(37)29-17-25(36)19-32-10-9-21-5-2-3-6-22(21)18-32;1-18-12-30-22(10-19-6-8-33(14-19)17-26(27,28)29)11-24(18)25(35)31-13-23(34)16-32-9-7-20-4-2-3-5-21(20)15-32;1-18-13-26-22(11-19-7-9-28(2)15-19)12-24(18)25(31)27-14-23(30)17-29-10-8-20-5-3-4-6-21(20)16-29;1-17-11-25-21(9-18-13-27(2)14-18)10-23(17)24(30)26-12-22(29)16-28-8-7-19-5-3-4-6-20(19)15-28;1-17-12-26-21(10-18-6-8-25-13-18)11-23(17)24(30)27-14-22(29)16-28-9-7-19-4-2-3-5-20(19)15-28;1-15-24-19(8-16-13-29-14-16)9-21(25-15)22(28)23-10-20(27)12-26-7-6-17-4-2-3-5-18(17)11-26;20-17-5-6-18-22-16(12-25(18)23-17)19(27)21-9-15(26)11-24-8-7-13-3-1-2-4-14(13)10-24/h3-4,6-7,16-17,21,25-26,36H,5,8-15,18-20H2,1-2H3,(H,30,37)(H,31,32);2-3,5-6,15-16,24-25,36H,4,7-14,17-19H2,1H3,(H,29,37)(H,30,31);2-5,11-12,19,23,34H,6-10,13-17H2,1H3,(H,31,35);3-6,12-13,19,23,30H,7-11,14-17H2,1-2H3,(H,27,31);3-6,10-11,18,22,29H,7-9,12-16H2,1-2H3,(H,26,30);2-5,11-12,18,22,25,29H,6-10,13-16H2,1H3,(H,27,30);2-5,9,16,20,27H,6-8,10-14H2,1H3,(H,23,28);1-6,12,15,26H,7-11H2,(H,21,27)/t26-;25-;2*19?,23-;22-;18?,22-;20-;15-/m00000000/s1
InChIKeyGVLINDVCMYKNJB-KHKRVTQWSA-N
XLogP15.58
TPSA638.94 Ų
H-Bond Donors19
H-Bond Acceptors46
Rotatable Bonds58
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003525.93
LogP ≤ 515.58
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1046

Analyze 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide (CID 158378099) is 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide is CC(=O)N1CCN(c2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc(NC3CCC3)n2)CC1.CC(C)N1CCN(c2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc(NC3CCC3)n2)CC1.Cc1cnc(CC2CCN(C)C2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CCN(CC(F)(F)F)C2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CCNC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CN(C)C2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1nc(CC2COC2)cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)n1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2nc(Cl)ccc2n1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide?
The InChIKey is GVLINDVCMYKNJB-KHKRVTQWSA-N. The full InChI is InChI=1S/C29H42N6O2.C28H38N6O3.C26H33F3N4O2.C25H34N4O2.2C24H32N4O2.C22H28N4O3.C19H20ClN5O2/c1-21(2)34-12-14-35(15-13-34)28-17-24(16-27(32-28)31-25-8-5-9-25)29(37)30-18-26(36)20-33-11-10-22-6-3-4-7-23(22)19-33;1-20(35)33-11-13-34(14-12-33)27-16-23(15-26(31-27)30-24-7-4-8-24)28(37)29-17-25(36)19-32-10-9-21-5-2-3-6-22(21)18-32;1-18-12-30-22(10-19-6-8-33(14-19)17-26(27,28)29)11-24(18)25(35)31-13-23(34)16-32-9-7-20-4-2-3-5-21(20)15-32;1-18-13-26-22(11-19-7-9-28(2)15-19)12-24(18)25(31)27-14-23(30)17-29-10-8-20-5-3-4-6-21(20)16-29;1-17-11-25-21(9-18-13-27(2)14-18)10-23(17)24(30)26-12-22(29)16-28-8-7-19-5-3-4-6-20(19)15-28;1-17-12-26-21(10-18-6-8-25-13-18)11-23(17)24(30)27-14-22(29)16-28-9-7-19-4-2-3-5-20(19)15-28;1-15-24-19(8-16-13-29-14-16)9-21(25-15)22(28)23-10-20(27)12-26-7-6-17-4-2-3-5-18(17)11-26;20-17-5-6-18-22-16(12-25(18)23-17)19(27)21-9-15(26)11-24-8-7-13-3-1-2-4-14(13)10-24/h3-4,6-7,16-17,21,25-26,36H,5,8-15,18-20H2,1-2H3,(H,30,37)(H,31,32);2-3,5-6,15-16,24-25,36H,4,7-14,17-19H2,1H3,(H,29,37)(H,30,31);2-5,11-12,19,23,34H,6-10,13-17H2,1H3,(H,31,35);3-6,12-13,19,23,30H,7-11,14-17H2,1-2H3,(H,27,31);3-6,10-11,18,22,29H,7-9,12-16H2,1-2H3,(H,26,30);2-5,11-12,18,22,25,29H,6-10,13-16H2,1H3,(H,27,30);2-5,9,16,20,27H,6-8,10-14H2,1H3,(H,23,28);1-6,12,15,26H,7-11H2,(H,21,27)/t26-;25-;2*19?,23-;22-;18?,22-;20-;15-/m00000000/s1.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide?
2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide has a molecular weight of 3525.93 g/mol, XLogP of 15.58, 58 rotatable bonds, 19 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 158378099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).