(7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C192H211ClF8N26O23S6 — CID 158361777

IUPAC(7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C)cc2)[C@H]3C(C)C)cc1.CCOC(=O)c1cnc(N2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cnc3[C@@H]2C(C)C)nc1C(C)(F)F.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(Cl)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(OC(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2ncc(C(F)(F)F)cn2)[C@H]3C(C)C)cc1
InChIInChI=1S/C29H33F2N5O5S.C28H31F2N3O4S.C28H30N4O3S.C28H31N3O2.C27H30ClN3O3S.C27H30FN3O3S.C25H26F3N5O3S/c1-6-41-27(38)22-15-34-28(35-25(22)29(5,30)31)36-16-20-12-19(14-32-23(20)24(36)17(3)4)26(37)33-13-18-8-10-21(11-9-18)42(39,40)7-2;1-4-38(35,36)24-11-7-19(8-12-24)14-32-27(34)21-13-22-17-33(26(18(2)3)25(22)31-15-21)16-20-5-9-23(10-6-20)37-28(29)30;1-4-36(34,35)25-11-9-21(10-12-25)15-31-28(33)23-13-24-18-32(27(19(2)3)26(24)30-16-23)17-22-7-5-20(14-29)6-8-22;1-18(2)27-26-25(17-31(27)16-22-7-5-19(3)6-8-22)13-24(15-29-26)28(33)30-14-21-9-11-23(12-10-21)20(4)32;2*1-4-35(33,34)24-11-7-19(8-12-24)14-30-27(32)21-13-22-17-31(16-20-5-9-23(28)10-6-20)26(18(2)3)25(22)29-15-21;1-4-37(35,36)20-7-5-16(6-8-20)10-30-23(34)17-9-18-14-33(22(15(2)3)21(18)29-11-17)24-31-12-19(13-32-24)25(26,27)28/h8-12,14-15,17,24H,6-7,13,16H2,1-5H3,(H,33,37);5-13,15,18,26,28H,4,14,16-17H2,1-3H3,(H,32,34);5-13,16,19,27H,4,15,17-18H2,1-3H3,(H,31,33);5-13,15,18,27H,14,16-17H2,1-4H3,(H,30,33);2*5-13,15,18,26H,4,14,16-17H2,1-3H3,(H,30,32);5-9,11-13,15,22H,4,10,14H2,1-3H3,(H,30,34)/t24-;26-;2*27-;2*26-;22-/m0000000/s1
InChIKeyGTOCPPOLGCKUJJ-HFUNATNLSA-N
MW3630.80 g/mol
LogP33.51
Rot. Bonds58

About (7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 158361777) has the molecular formula C192H211ClF8N26O23S6 and a molecular weight of 3630.80 g/mol. Its IUPAC name is (7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID158361777
Molecular FormulaC192H211ClF8N26O23S6
Molecular Weight3630.80 g/mol
Exact Mass3627.40
IUPAC Name(7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C)cc2)[C@H]3C(C)C)cc1.CCOC(=O)c1cnc(N2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cnc3[C@@H]2C(C)C)nc1C(C)(F)F.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(Cl)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(OC(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2ncc(C(F)(F)F)cn2)[C@H]3C(C)C)cc1
InChIInChI=1S/C29H33F2N5O5S.C28H31F2N3O4S.C28H30N4O3S.C28H31N3O2.C27H30ClN3O3S.C27H30FN3O3S.C25H26F3N5O3S/c1-6-41-27(38)22-15-34-28(35-25(22)29(5,30)31)36-16-20-12-19(14-32-23(20)24(36)17(3)4)26(37)33-13-18-8-10-21(11-9-18)42(39,40)7-2;1-4-38(35,36)24-11-7-19(8-12-24)14-32-27(34)21-13-22-17-33(26(18(2)3)25(22)31-15-21)16-20-5-9-23(10-6-20)37-28(29)30;1-4-36(34,35)25-11-9-21(10-12-25)15-31-28(33)23-13-24-18-32(27(19(2)3)26(24)30-16-23)17-22-7-5-20(14-29)6-8-22;1-18(2)27-26-25(17-31(27)16-22-7-5-19(3)6-8-22)13-24(15-29-26)28(33)30-14-21-9-11-23(12-10-21)20(4)32;2*1-4-35(33,34)24-11-7-19(8-12-24)14-30-27(32)21-13-22-17-31(16-20-5-9-23(28)10-6-20)26(18(2)3)25(22)29-15-21;1-4-37(35,36)20-7-5-16(6-8-20)10-30-23(34)17-9-18-14-33(22(15(2)3)21(18)29-11-17)24-31-12-19(13-32-24)25(26,27)28/h8-12,14-15,17,24H,6-7,13,16H2,1-5H3,(H,33,37);5-13,15,18,26,28H,4,14,16-17H2,1-3H3,(H,32,34);5-13,16,19,27H,4,15,17-18H2,1-3H3,(H,31,33);5-13,15,18,27H,14,16-17H2,1-4H3,(H,30,33);2*5-13,15,18,26H,4,14,16-17H2,1-3H3,(H,30,32);5-9,11-13,15,22H,4,10,14H2,1-3H3,(H,30,34)/t24-;26-;2*27-;2*26-;22-/m0000000/s1
InChIKeyGTOCPPOLGCKUJJ-HFUNATNLSA-N
XLogP33.51
TPSA649.40 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds58
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003630.80
LogP ≤ 533.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Analyze (7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 158361777) is (7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C)cc2)[C@H]3C(C)C)cc1.CCOC(=O)c1cnc(N2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cnc3[C@@H]2C(C)C)nc1C(C)(F)F.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(Cl)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(OC(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2ncc(C(F)(F)F)cn2)[C@H]3C(C)C)cc1.
What is the InChIKey of (7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is GTOCPPOLGCKUJJ-HFUNATNLSA-N. The full InChI is InChI=1S/C29H33F2N5O5S.C28H31F2N3O4S.C28H30N4O3S.C28H31N3O2.C27H30ClN3O3S.C27H30FN3O3S.C25H26F3N5O3S/c1-6-41-27(38)22-15-34-28(35-25(22)29(5,30)31)36-16-20-12-19(14-32-23(20)24(36)17(3)4)26(37)33-13-18-8-10-21(11-9-18)42(39,40)7-2;1-4-38(35,36)24-11-7-19(8-12-24)14-32-27(34)21-13-22-17-33(26(18(2)3)25(22)31-15-21)16-20-5-9-23(10-6-20)37-28(29)30;1-4-36(34,35)25-11-9-21(10-12-25)15-31-28(33)23-13-24-18-32(27(19(2)3)26(24)30-16-23)17-22-7-5-20(14-29)6-8-22;1-18(2)27-26-25(17-31(27)16-22-7-5-19(3)6-8-22)13-24(15-29-26)28(33)30-14-21-9-11-23(12-10-21)20(4)32;2*1-4-35(33,34)24-11-7-19(8-12-24)14-30-27(32)21-13-22-17-31(16-20-5-9-23(28)10-6-20)26(18(2)3)25(22)29-15-21;1-4-37(35,36)20-7-5-16(6-8-20)10-30-23(34)17-9-18-14-33(22(15(2)3)21(18)29-11-17)24-31-12-19(13-32-24)25(26,27)28/h8-12,14-15,17,24H,6-7,13,16H2,1-5H3,(H,33,37);5-13,15,18,26,28H,4,14,16-17H2,1-3H3,(H,32,34);5-13,16,19,27H,4,15,17-18H2,1-3H3,(H,31,33);5-13,15,18,27H,14,16-17H2,1-4H3,(H,30,33);2*5-13,15,18,26H,4,14,16-17H2,1-3H3,(H,30,32);5-9,11-13,15,22H,4,10,14H2,1-3H3,(H,30,34)/t24-;26-;2*27-;2*26-;22-/m0000000/s1.
What are the key properties of (7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 3630.80 g/mol, XLogP of 33.51, 58 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 158361777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).