(7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C161H191F18N25O9S — CID 158015393

IUPAC(7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCC3CCN(C)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCN3CCN(C)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCc3ccccn3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCc3ccccc3OCCN(C)C)cc2CN1Cc1ccc(C(F)(F)F)cc1.CCS(=O)(=O)N1CC(CCNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)C1.Cc1cc(CCNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)ccn1
InChIInChI=1S/C30H35F3N4O2.C27H29F3N4O.C26H34F3N5O.C26H33F3N4O3S.C26H33F3N4O.C26H27F3N4O/c1-20(2)28-27-24(19-37(28)18-21-9-11-25(12-10-21)30(31,32)33)15-23(17-34-27)29(38)35-16-22-7-5-6-8-26(22)39-14-13-36(3)4;1-17(2)25-24-22(16-34(25)15-20-4-6-23(7-5-20)27(28,29)30)13-21(14-33-24)26(35)32-11-9-19-8-10-31-18(3)12-19;1-18(2)24-23-21(17-34(24)16-19-4-6-22(7-5-19)26(27,28)29)14-20(15-31-23)25(35)30-8-9-33-12-10-32(3)11-13-33;1-4-37(35,36)33-14-19(15-33)9-10-30-25(34)20-11-21-16-32(24(17(2)3)23(21)31-12-20)13-18-5-7-22(8-6-18)26(27,28)29;1-17(2)24-23-21(16-33(24)15-19-4-6-22(7-5-19)26(27,28)29)12-20(14-30-23)25(34)31-13-18-8-10-32(3)11-9-18;1-17(2)24-23-20(16-33(24)15-18-6-8-21(9-7-18)26(27,28)29)13-19(14-32-23)25(34)31-12-10-22-5-3-4-11-30-22/h5-12,15,17,20,28H,13-14,16,18-19H2,1-4H3,(H,35,38);4-8,10,12-14,17,25H,9,11,15-16H2,1-3H3,(H,32,35);4-7,14-15,18,24H,8-13,16-17H2,1-3H3,(H,30,35);5-8,11-12,17,19,24H,4,9-10,13-16H2,1-3H3,(H,30,34);4-7,12,14,17-18,24H,8-11,13,15-16H2,1-3H3,(H,31,34);3-9,11,13-14,17,24H,10,12,15-16H2,1-2H3,(H,31,34)/t28-;25-;4*24-/m000000/s1
InChIKeyFFJZRQOGOUCSGJ-BXEWNYIJSA-N
MW2994.50 g/mol
LogP29.24
Rot. Bonds46

About (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 158015393) has the molecular formula C161H191F18N25O9S and a molecular weight of 2994.50 g/mol. Its IUPAC name is (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID158015393
Molecular FormulaC161H191F18N25O9S
Molecular Weight2994.50 g/mol
Exact Mass2992.47
IUPAC Name(7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCC3CCN(C)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCN3CCN(C)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCc3ccccn3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCc3ccccc3OCCN(C)C)cc2CN1Cc1ccc(C(F)(F)F)cc1.CCS(=O)(=O)N1CC(CCNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)C1.Cc1cc(CCNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)ccn1
InChIInChI=1S/C30H35F3N4O2.C27H29F3N4O.C26H34F3N5O.C26H33F3N4O3S.C26H33F3N4O.C26H27F3N4O/c1-20(2)28-27-24(19-37(28)18-21-9-11-25(12-10-21)30(31,32)33)15-23(17-34-27)29(38)35-16-22-7-5-6-8-26(22)39-14-13-36(3)4;1-17(2)25-24-22(16-34(25)15-20-4-6-23(7-5-20)27(28,29)30)13-21(14-33-24)26(35)32-11-9-19-8-10-31-18(3)12-19;1-18(2)24-23-21(17-34(24)16-19-4-6-22(7-5-19)26(27,28)29)14-20(15-31-23)25(35)30-8-9-33-12-10-32(3)11-13-33;1-4-37(35,36)33-14-19(15-33)9-10-30-25(34)20-11-21-16-32(24(17(2)3)23(21)31-12-20)13-18-5-7-22(8-6-18)26(27,28)29;1-17(2)24-23-21(16-33(24)15-19-4-6-22(7-5-19)26(27,28)29)12-20(14-30-23)25(34)31-13-18-8-10-32(3)11-9-18;1-17(2)24-23-20(16-33(24)15-18-6-8-21(9-7-18)26(27,28)29)13-19(14-32-23)25(34)31-12-10-22-5-3-4-11-30-22/h5-12,15,17,20,28H,13-14,16,18-19H2,1-4H3,(H,35,38);4-8,10,12-14,17,25H,9,11,15-16H2,1-3H3,(H,32,35);4-7,14-15,18,24H,8-13,16-17H2,1-3H3,(H,30,35);5-8,11-12,17,19,24H,4,9-10,13-16H2,1-3H3,(H,30,34);4-7,12,14,17-18,24H,8-11,13,15-16H2,1-3H3,(H,31,34);3-9,11,13-14,17,24H,10,12,15-16H2,1-2H3,(H,31,34)/t28-;25-;4*24-/m000000/s1
InChIKeyFFJZRQOGOUCSGJ-BXEWNYIJSA-N
XLogP29.24
TPSA356.73 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds46
Heavy Atoms214
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002994.50
LogP ≤ 529.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 158015393) is (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)[C@H]1c2ncc(C(=O)NCC3CCN(C)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCN3CCN(C)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCc3ccccn3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCc3ccccc3OCCN(C)C)cc2CN1Cc1ccc(C(F)(F)F)cc1.CCS(=O)(=O)N1CC(CCNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)C1.Cc1cc(CCNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)ccn1.
What is the InChIKey of (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is FFJZRQOGOUCSGJ-BXEWNYIJSA-N. The full InChI is InChI=1S/C30H35F3N4O2.C27H29F3N4O.C26H34F3N5O.C26H33F3N4O3S.C26H33F3N4O.C26H27F3N4O/c1-20(2)28-27-24(19-37(28)18-21-9-11-25(12-10-21)30(31,32)33)15-23(17-34-27)29(38)35-16-22-7-5-6-8-26(22)39-14-13-36(3)4;1-17(2)25-24-22(16-34(25)15-20-4-6-23(7-5-20)27(28,29)30)13-21(14-33-24)26(35)32-11-9-19-8-10-31-18(3)12-19;1-18(2)24-23-21(17-34(24)16-19-4-6-22(7-5-19)26(27,28)29)14-20(15-31-23)25(35)30-8-9-33-12-10-32(3)11-13-33;1-4-37(35,36)33-14-19(15-33)9-10-30-25(34)20-11-21-16-32(24(17(2)3)23(21)31-12-20)13-18-5-7-22(8-6-18)26(27,28)29;1-17(2)24-23-21(16-33(24)15-19-4-6-22(7-5-19)26(27,28)29)12-20(14-30-23)25(34)31-13-18-8-10-32(3)11-9-18;1-17(2)24-23-20(16-33(24)15-18-6-8-21(9-7-18)26(27,28)29)13-19(14-32-23)25(34)31-12-10-22-5-3-4-11-30-22/h5-12,15,17,20,28H,13-14,16,18-19H2,1-4H3,(H,35,38);4-8,10,12-14,17,25H,9,11,15-16H2,1-3H3,(H,32,35);4-7,14-15,18,24H,8-13,16-17H2,1-3H3,(H,30,35);5-8,11-12,17,19,24H,4,9-10,13-16H2,1-3H3,(H,30,34);4-7,12,14,17-18,24H,8-11,13,15-16H2,1-3H3,(H,31,34);3-9,11,13-14,17,24H,10,12,15-16H2,1-2H3,(H,31,34)/t28-;25-;4*24-/m000000/s1.
What are the key properties of (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 2994.50 g/mol, XLogP of 29.24, 46 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-ethylsulfonylazetidin-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(2-methyl-4-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 158015393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).