(7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C162H186F18N22O12S — CID 161466549

IUPAC(7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NC3(CO)Cc4ccccc4C3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCC(c3cccnc3)N3CCOCC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCC3COCCO3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCC3CCCCC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCc3ccc4c(n3)NCCC4)cc2CN1Cc1ccc(C(F)(F)F)cc1.CCS(=O)(=O)CCNC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C
InChIInChI=1S/C30H34F3N5O2.C29H32F3N5O.C29H30F3N3O2.C27H34F3N3O.C24H28F3N3O3.C23H28F3N3O3S/c1-20(2)28-27-24(19-38(28)18-21-5-7-25(8-6-21)30(31,32)33)14-23(16-35-27)29(39)36-17-26(22-4-3-9-34-15-22)37-10-12-40-13-11-37;1-18(2)26-25-22(17-37(26)16-19-5-8-23(9-6-19)29(30,31)32)14-21(15-35-25)28(38)34-13-11-24-10-7-20-4-3-12-33-27(20)36-24;1-18(2)26-25-23(16-35(26)15-19-7-9-24(10-8-19)29(30,31)32)11-22(14-33-25)27(37)34-28(17-36)12-20-5-3-4-6-21(20)13-28;1-18(2)25-24-22(17-33(25)16-20-8-10-23(11-9-20)27(28,29)30)14-21(15-32-24)26(34)31-13-12-19-6-4-3-5-7-19;1-15(2)22-21-18(13-30(22)12-16-3-5-19(6-4-16)24(25,26)27)9-17(10-28-21)23(31)29-11-20-14-32-7-8-33-20;1-4-33(31,32)10-9-27-22(30)17-11-18-14-29(21(15(2)3)20(18)28-12-17)13-16-5-7-19(8-6-16)23(24,25)26/h3-9,14-16,20,26,28H,10-13,17-19H2,1-2H3,(H,36,39);5-10,14-15,18,26H,3-4,11-13,16-17H2,1-2H3,(H,33,36)(H,34,38);3-11,14,18,26,36H,12-13,15-17H2,1-2H3,(H,34,37);8-11,14-15,18-19,25H,3-7,12-13,16-17H2,1-2H3,(H,31,34);3-6,9-10,15,20,22H,7-8,11-14H2,1-2H3,(H,29,31);5-8,11-12,15,21H,4,9-10,13-14H2,1-3H3,(H,27,30)/t26?,28-;2*26-;25-;20?,22-;21-/m000000/s1
InChIKeyWCMZOGMSHQLIGH-GZYXOTBRSA-N
MW3007.44 g/mol
LogP30.07
Rot. Bonds42

About (7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 161466549) has the molecular formula C162H186F18N22O12S and a molecular weight of 3007.44 g/mol. Its IUPAC name is (7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID161466549
Molecular FormulaC162H186F18N22O12S
Molecular Weight3007.44 g/mol
Exact Mass3005.41
IUPAC Name(7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NC3(CO)Cc4ccccc4C3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCC(c3cccnc3)N3CCOCC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCC3COCCO3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCC3CCCCC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCc3ccc4c(n3)NCCC4)cc2CN1Cc1ccc(C(F)(F)F)cc1.CCS(=O)(=O)CCNC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C
InChIInChI=1S/C30H34F3N5O2.C29H32F3N5O.C29H30F3N3O2.C27H34F3N3O.C24H28F3N3O3.C23H28F3N3O3S/c1-20(2)28-27-24(19-38(28)18-21-5-7-25(8-6-21)30(31,32)33)14-23(16-35-27)29(39)36-17-26(22-4-3-9-34-15-22)37-10-12-40-13-11-37;1-18(2)26-25-22(17-37(26)16-19-5-8-23(9-6-19)29(30,31)32)14-21(15-35-25)28(38)34-13-11-24-10-7-20-4-3-12-33-27(20)36-24;1-18(2)26-25-23(16-35(26)15-19-7-9-24(10-8-19)29(30,31)32)11-22(14-33-25)27(37)34-28(17-36)12-20-5-3-4-6-21(20)13-28;1-18(2)25-24-22(17-33(25)16-20-8-10-23(11-9-20)27(28,29)30)14-21(15-32-24)26(34)31-13-12-19-6-4-3-5-7-19;1-15(2)22-21-18(13-30(22)12-16-3-5-19(6-4-16)24(25,26)27)9-17(10-28-21)23(31)29-11-20-14-32-7-8-33-20;1-4-33(31,32)10-9-27-22(30)17-11-18-14-29(21(15(2)3)20(18)28-12-17)13-16-5-7-19(8-6-16)23(24,25)26/h3-9,14-16,20,26,28H,10-13,17-19H2,1-2H3,(H,36,39);5-10,14-15,18,26H,3-4,11-13,16-17H2,1-2H3,(H,33,36)(H,34,38);3-11,14,18,26,36H,12-13,15-17H2,1-2H3,(H,34,37);8-11,14-15,18-19,25H,3-7,12-13,16-17H2,1-2H3,(H,31,34);3-6,9-10,15,20,22H,7-8,11-14H2,1-2H3,(H,29,31);5-8,11-12,15,21H,4,9-10,13-14H2,1-3H3,(H,27,30)/t26?,28-;2*26-;25-;20?,22-;21-/m000000/s1
InChIKeyWCMZOGMSHQLIGH-GZYXOTBRSA-N
XLogP30.07
TPSA394.49 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds42
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003007.44
LogP ≤ 530.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze (7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Related Compounds

(7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(pyridin-2-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157505618
(7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 160739619
(7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 161735237

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 161466549) is (7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)[C@H]1c2ncc(C(=O)NC3(CO)Cc4ccccc4C3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCC(c3cccnc3)N3CCOCC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCC3COCCO3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCC3CCCCC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCc3ccc4c(n3)NCCC4)cc2CN1Cc1ccc(C(F)(F)F)cc1.CCS(=O)(=O)CCNC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.
What is the InChIKey of (7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is WCMZOGMSHQLIGH-GZYXOTBRSA-N. The full InChI is InChI=1S/C30H34F3N5O2.C29H32F3N5O.C29H30F3N3O2.C27H34F3N3O.C24H28F3N3O3.C23H28F3N3O3S/c1-20(2)28-27-24(19-38(28)18-21-5-7-25(8-6-21)30(31,32)33)14-23(16-35-27)29(39)36-17-26(22-4-3-9-34-15-22)37-10-12-40-13-11-37;1-18(2)26-25-22(17-37(26)16-19-5-8-23(9-6-19)29(30,31)32)14-21(15-35-25)28(38)34-13-11-24-10-7-20-4-3-12-33-27(20)36-24;1-18(2)26-25-23(16-35(26)15-19-7-9-24(10-8-19)29(30,31)32)11-22(14-33-25)27(37)34-28(17-36)12-20-5-3-4-6-21(20)13-28;1-18(2)25-24-22(17-33(25)16-20-8-10-23(11-9-20)27(28,29)30)14-21(15-32-24)26(34)31-13-12-19-6-4-3-5-7-19;1-15(2)22-21-18(13-30(22)12-16-3-5-19(6-4-16)24(25,26)27)9-17(10-28-21)23(31)29-11-20-14-32-7-8-33-20;1-4-33(31,32)10-9-27-22(30)17-11-18-14-29(21(15(2)3)20(18)28-12-17)13-16-5-7-19(8-6-16)23(24,25)26/h3-9,14-16,20,26,28H,10-13,17-19H2,1-2H3,(H,36,39);5-10,14-15,18,26H,3-4,11-13,16-17H2,1-2H3,(H,33,36)(H,34,38);3-11,14,18,26,36H,12-13,15-17H2,1-2H3,(H,34,37);8-11,14-15,18-19,25H,3-7,12-13,16-17H2,1-2H3,(H,31,34);3-6,9-10,15,20,22H,7-8,11-14H2,1-2H3,(H,29,31);5-8,11-12,15,21H,4,9-10,13-14H2,1-3H3,(H,27,30)/t26?,28-;2*26-;25-;20?,22-;21-/m000000/s1.
What are the key properties of (7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 3007.44 g/mol, XLogP of 30.07, 42 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2-cyclohexylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-ethylsulfonylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 161466549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).