(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C138H155F8N19O18S5 — CID 159068574

IUPAC(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESC=S1(=O)CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@@H]3[C@@H]2CCOC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@@H]3[C@H]2CCOC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc4c(c2)OC(F)(F)O4)[C@H]3C(C)C)nc1
InChIInChI=1S/2C29H30N4O4S.C27H35F3N4O3S.C27H28F2N4O5S.C26H32F3N3O2S/c2*1-2-38(35,36)26-9-7-21(8-10-26)15-32-29(34)24-13-25-18-33(17-22-5-3-20(14-30)4-6-22)28(27(25)31-16-24)23-11-12-37-19-23;1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30;1-4-39(35,36)21-7-6-20(30-13-21)12-32-26(34)18-10-19-15-33(25(16(2)3)24(19)31-11-18)14-17-5-8-22-23(9-17)38-27(28,29)37-22;1-17(2)24-23-21(16-32(24)15-19-4-6-22(7-5-19)26(27,28)29)12-20(14-30-23)25(33)31-13-18-8-10-35(3,34)11-9-18/h2*3-10,13,16,23,28H,2,11-12,15,17-19H2,1H3,(H,32,34);9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35);5-11,13,16,25H,4,12,14-15H2,1-3H3,(H,32,34);4-7,12,14,17-18,24H,3,8-11,13,15-16H2,1-2H3,(H,31,33)/t23-,28+;23-,28-;18?,21?,25-;25-;18?,24-,35?/m01100/s1
InChIKeyJZIZBZAPHPCRAG-PBPRJHOASA-N
MW2680.19 g/mol
LogP21.53
Rot. Bonds38

About (7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 159068574) has the molecular formula C138H155F8N19O18S5 and a molecular weight of 2680.19 g/mol. Its IUPAC name is (7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID159068574
Molecular FormulaC138H155F8N19O18S5
Molecular Weight2680.19 g/mol
Exact Mass2678.03
IUPAC Name(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESC=S1(=O)CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@@H]3[C@@H]2CCOC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@@H]3[C@H]2CCOC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc4c(c2)OC(F)(F)O4)[C@H]3C(C)C)nc1
InChIInChI=1S/2C29H30N4O4S.C27H35F3N4O3S.C27H28F2N4O5S.C26H32F3N3O2S/c2*1-2-38(35,36)26-9-7-21(8-10-26)15-32-29(34)24-13-25-18-33(17-22-5-3-20(14-30)4-6-22)28(27(25)31-16-24)23-11-12-37-19-23;1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30;1-4-39(35,36)21-7-6-20(30-13-21)12-32-26(34)18-10-19-15-33(25(16(2)3)24(19)31-11-18)14-17-5-8-22-23(9-17)38-27(28,29)37-22;1-17(2)24-23-21(16-32(24)15-19-4-6-22(7-5-19)26(27,28)29)12-20(14-30-23)25(33)31-13-18-8-10-35(3,34)11-9-18/h2*3-10,13,16,23,28H,2,11-12,15,17-19H2,1H3,(H,32,34);9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35);5-11,13,16,25H,4,12,14-15H2,1-3H3,(H,32,34);4-7,12,14,17-18,24H,3,8-11,13,15-16H2,1-2H3,(H,31,33)/t23-,28+;23-,28-;18?,21?,25-;25-;18?,24-,35?/m01100/s1
InChIKeyJZIZBZAPHPCRAG-PBPRJHOASA-N
XLogP21.53
TPSA490.06 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds38
Heavy Atoms188
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002680.19
LogP ≤ 521.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 159068574) is (7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is C=S1(=O)CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@@H]3[C@@H]2CCOC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@@H]3[C@H]2CCOC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc4c(c2)OC(F)(F)O4)[C@H]3C(C)C)nc1.
What is the InChIKey of (7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is JZIZBZAPHPCRAG-PBPRJHOASA-N. The full InChI is InChI=1S/2C29H30N4O4S.C27H35F3N4O3S.C27H28F2N4O5S.C26H32F3N3O2S/c2*1-2-38(35,36)26-9-7-21(8-10-26)15-32-29(34)24-13-25-18-33(17-22-5-3-20(14-30)4-6-22)28(27(25)31-16-24)23-11-12-37-19-23;1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30;1-4-39(35,36)21-7-6-20(30-13-21)12-32-26(34)18-10-19-15-33(25(16(2)3)24(19)31-11-18)14-17-5-8-22-23(9-17)38-27(28,29)37-22;1-17(2)24-23-21(16-32(24)15-19-4-6-22(7-5-19)26(27,28)29)12-20(14-30-23)25(33)31-13-18-8-10-35(3,34)11-9-18/h2*3-10,13,16,23,28H,2,11-12,15,17-19H2,1H3,(H,32,34);9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35);5-11,13,16,25H,4,12,14-15H2,1-3H3,(H,32,34);4-7,12,14,17-18,24H,3,8-11,13,15-16H2,1-2H3,(H,31,33)/t23-,28+;23-,28-;18?,21?,25-;25-;18?,24-,35?/m01100/s1.
What are the key properties of (7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 2680.19 g/mol, XLogP of 21.53, 38 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 159068574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).