6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide

C208H272F3N35O25 — CID 158234331

IUPAC6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide
SMILESCC(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)nc(C(F)(F)F)n2)C1.CC(=O)N1CC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CC(C)(C)C(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CC(C)C(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CC(C)CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CCCC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)C1=CC2=NC(CO)CN2C=N1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCN(C(=O)C3CC3)CC2)c1
InChIInChI=1S/2C29H40N4O3.C28H36N4O3.2C28H38N4O3.C24H28F3N5O3.C22H27N5O4.C20H25N5O3/c1-29(2,3)28(36)33-14-9-21(10-15-33)16-25-17-23(8-12-30-25)27(35)31-18-26(34)20-32-13-11-22-6-4-5-7-24(22)19-32;1-21(2)15-28(35)33-13-8-22(9-14-33)16-26-17-24(7-11-30-26)29(36)31-18-27(34)20-32-12-10-23-5-3-4-6-25(23)19-32;33-26(19-31-12-10-21-3-1-2-4-24(21)18-31)17-30-27(34)23-7-11-29-25(16-23)15-20-8-13-32(14-9-20)28(35)22-5-6-22;1-20(2)28(35)32-13-8-21(9-14-32)15-25-16-23(7-11-29-25)27(34)30-17-26(33)19-31-12-10-22-5-3-4-6-24(22)18-31;1-2-5-27(34)32-14-9-21(10-15-32)16-25-17-23(8-12-29-25)28(35)30-18-26(33)20-31-13-11-22-6-3-4-7-24(22)19-31;1-15(33)32-11-16(12-32)8-19-9-21(30-23(29-19)24(25,26)27)22(35)28-10-20(34)14-31-7-6-17-4-2-3-5-18(17)13-31;1-15(28)27-12-19(13-27)31-21-8-20(24-14-25-21)22(30)23-9-18(29)11-26-7-6-16-4-2-3-5-17(16)10-26;26-12-16-10-25-13-22-18(7-19(25)23-16)20(28)21-8-17(27)11-24-6-5-14-3-1-2-4-15(14)9-24/h4-8,12,17,21,26,34H,9-11,13-16,18-20H2,1-3H3,(H,31,35);3-7,11,17,21-22,27,34H,8-10,12-16,18-20H2,1-2H3,(H,31,36);1-4,7,11,16,20,22,26,33H,5-6,8-10,12-15,17-19H2,(H,30,34);3-7,11,16,20-21,26,33H,8-10,12-15,17-19H2,1-2H3,(H,30,34);3-4,6-8,12,17,21,26,33H,2,5,9-11,13-16,18-20H2,1H3,(H,30,35);2-5,9,16,20,34H,6-8,10-14H2,1H3,(H,28,35);2-5,8,14,18-19,29H,6-7,9-13H2,1H3,(H,23,30);1-4,7,13,16-17,26-27H,5-6,8-12H2,(H,21,28)/t26-;27-;3*26-;20-;18-;16?,17-/m00000000/s1
InChIKeyGETTUQGGPAGRKY-IQRCWGTPSA-N
MW3719.68 g/mol
LogP15.44
Rot. Bonds61

About 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide

6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide (PubChem CID 158234331) has the molecular formula C208H272F3N35O25 and a molecular weight of 3719.68 g/mol. Its IUPAC name is 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide
PubChem CID158234331
Molecular FormulaC208H272F3N35O25
Molecular Weight3719.68 g/mol
Exact Mass3717.10
IUPAC Name6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide
SMILESCC(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)nc(C(F)(F)F)n2)C1.CC(=O)N1CC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CC(C)(C)C(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CC(C)C(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CC(C)CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CCCC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)C1=CC2=NC(CO)CN2C=N1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCN(C(=O)C3CC3)CC2)c1
InChIInChI=1S/2C29H40N4O3.C28H36N4O3.2C28H38N4O3.C24H28F3N5O3.C22H27N5O4.C20H25N5O3/c1-29(2,3)28(36)33-14-9-21(10-15-33)16-25-17-23(8-12-30-25)27(35)31-18-26(34)20-32-13-11-22-6-4-5-7-24(22)19-32;1-21(2)15-28(35)33-13-8-22(9-14-33)16-26-17-24(7-11-30-26)29(36)31-18-27(34)20-32-12-10-23-5-3-4-6-25(23)19-32;33-26(19-31-12-10-21-3-1-2-4-24(21)18-31)17-30-27(34)23-7-11-29-25(16-23)15-20-8-13-32(14-9-20)28(35)22-5-6-22;1-20(2)28(35)32-13-8-21(9-14-32)15-25-16-23(7-11-29-25)27(34)30-17-26(33)19-31-12-10-22-5-3-4-6-24(22)18-31;1-2-5-27(34)32-14-9-21(10-15-32)16-25-17-23(8-12-29-25)28(35)30-18-26(33)20-31-13-11-22-6-3-4-7-24(22)19-31;1-15(33)32-11-16(12-32)8-19-9-21(30-23(29-19)24(25,26)27)22(35)28-10-20(34)14-31-7-6-17-4-2-3-5-18(17)13-31;1-15(28)27-12-19(13-27)31-21-8-20(24-14-25-21)22(30)23-9-18(29)11-26-7-6-16-4-2-3-5-17(16)10-26;26-12-16-10-25-13-22-18(7-19(25)23-16)20(28)21-8-17(27)11-24-6-5-14-3-1-2-4-15(14)9-24/h4-8,12,17,21,26,34H,9-11,13-16,18-20H2,1-3H3,(H,31,35);3-7,11,17,21-22,27,34H,8-10,12-16,18-20H2,1-2H3,(H,31,36);1-4,7,11,16,20,22,26,33H,5-6,8-10,12-15,17-19H2,(H,30,34);3-7,11,16,20-21,26,33H,8-10,12-15,17-19H2,1-2H3,(H,30,34);3-4,6-8,12,17,21,26,33H,2,5,9-11,13-16,18-20H2,1H3,(H,30,35);2-5,9,16,20,34H,6-8,10-14H2,1H3,(H,28,35);2-5,8,14,18-19,29H,6-7,9-13H2,1H3,(H,23,30);1-4,7,13,16-17,26-27H,5-6,8-12H2,(H,21,28)/t26-;27-;3*26-;20-;18-;16?,17-/m00000000/s1
InChIKeyGETTUQGGPAGRKY-IQRCWGTPSA-N
XLogP15.44
TPSA736.16 Ų
H-Bond Donors17
H-Bond Acceptors45
Rotatable Bonds61
Heavy Atoms271
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003719.68
LogP ≤ 515.44
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1045

Analyze 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide (CID 158234331) is 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide is CC(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)nc(C(F)(F)F)n2)C1.CC(=O)N1CC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CC(C)(C)C(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CC(C)C(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CC(C)CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CCCC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)C1=CC2=NC(CO)CN2C=N1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCN(C(=O)C3CC3)CC2)c1.
What is the InChIKey of 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide?
The InChIKey is GETTUQGGPAGRKY-IQRCWGTPSA-N. The full InChI is InChI=1S/2C29H40N4O3.C28H36N4O3.2C28H38N4O3.C24H28F3N5O3.C22H27N5O4.C20H25N5O3/c1-29(2,3)28(36)33-14-9-21(10-15-33)16-25-17-23(8-12-30-25)27(35)31-18-26(34)20-32-13-11-22-6-4-5-7-24(22)19-32;1-21(2)15-28(35)33-13-8-22(9-14-33)16-26-17-24(7-11-30-26)29(36)31-18-27(34)20-32-12-10-23-5-3-4-6-25(23)19-32;33-26(19-31-12-10-21-3-1-2-4-24(21)18-31)17-30-27(34)23-7-11-29-25(16-23)15-20-8-13-32(14-9-20)28(35)22-5-6-22;1-20(2)28(35)32-13-8-21(9-14-32)15-25-16-23(7-11-29-25)27(34)30-17-26(33)19-31-12-10-22-5-3-4-6-24(22)18-31;1-2-5-27(34)32-14-9-21(10-15-32)16-25-17-23(8-12-29-25)28(35)30-18-26(33)20-31-13-11-22-6-3-4-7-24(22)19-31;1-15(33)32-11-16(12-32)8-19-9-21(30-23(29-19)24(25,26)27)22(35)28-10-20(34)14-31-7-6-17-4-2-3-5-18(17)13-31;1-15(28)27-12-19(13-27)31-21-8-20(24-14-25-21)22(30)23-9-18(29)11-26-7-6-16-4-2-3-5-17(16)10-26;26-12-16-10-25-13-22-18(7-19(25)23-16)20(28)21-8-17(27)11-24-6-5-14-3-1-2-4-15(14)9-24/h4-8,12,17,21,26,34H,9-11,13-16,18-20H2,1-3H3,(H,31,35);3-7,11,17,21-22,27,34H,8-10,12-16,18-20H2,1-2H3,(H,31,36);1-4,7,11,16,20,22,26,33H,5-6,8-10,12-15,17-19H2,(H,30,34);3-7,11,16,20-21,26,33H,8-10,12-15,17-19H2,1-2H3,(H,30,34);3-4,6-8,12,17,21,26,33H,2,5,9-11,13-16,18-20H2,1H3,(H,30,35);2-5,9,16,20,34H,6-8,10-14H2,1H3,(H,28,35);2-5,8,14,18-19,29H,6-7,9-13H2,1H3,(H,23,30);1-4,7,13,16-17,26-27H,5-6,8-12H2,(H,21,28)/t26-;27-;3*26-;20-;18-;16?,17-/m00000000/s1.
What are the key properties of 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide?
6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide has a molecular weight of 3719.68 g/mol, XLogP of 15.44, 61 rotatable bonds, 17 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;2-[(1-butanoylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 158234331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).