tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C172H194F20N22O13S — CID 157302174

IUPACtert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESC.C.CC(C)[C@H]1c2ncc(C(=O)NCC(O)c3ccc(C(C)(F)F)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCC3CN(C(=O)OC(C)(C)C)C3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCc3cn4cccnc4n3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.COc1cccc(C(C)(C)CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)c1.Cc1ccc([C@H](CCO)NC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C30H34F3N3O2.C29H30F5N3O2.C29H32F3N3O2.C28H35F3N4O3.C28H30F3N3O3S.C26H25F3N6O.2CH4/c1-19(2)27-26-22(17-36(27)16-20-9-11-23(12-10-20)30(31,32)33)13-21(15-34-26)28(37)35-18-29(3,4)24-7-6-8-25(14-24)38-5;1-17(2)26-25-21(16-37(26)15-18-4-8-23(9-5-18)29(32,33)34)12-20(13-35-25)27(39)36-14-24(38)19-6-10-22(11-7-19)28(3,30)31;1-18(2)27-26-23(17-35(27)16-20-6-10-24(11-7-20)29(30,31)32)14-22(15-33-26)28(37)34-25(12-13-36)21-8-4-19(3)5-9-21;1-17(2)24-23-21(16-34(24)13-18-6-8-22(9-7-18)28(29,30)31)10-20(12-32-23)25(36)33-11-19-14-35(15-19)26(37)38-27(3,4)5;1-4-38(36,37)24-11-7-19(8-12-24)14-33-27(35)21-13-22-17-34(26(18(2)3)25(22)32-15-21)16-20-5-9-23(10-6-20)28(29,30)31;1-16(2)23-22-19(14-35(23)13-17-4-6-20(7-5-17)26(27,28)29)10-18(11-31-22)24(36)32-12-21-15-34-9-3-8-30-25(34)33-21;;/h6-15,19,27H,16-18H2,1-5H3,(H,35,37);4-13,17,24,26,38H,14-16H2,1-3H3,(H,36,39);4-11,14-15,18,25,27,36H,12-13,16-17H2,1-3H3,(H,34,37);6-10,12,17,19,24H,11,13-16H2,1-5H3,(H,33,36);5-13,15,18,26H,4,14,16-17H2,1-3H3,(H,33,35);3-11,15-16,23H,12-14H2,1-2H3,(H,32,36);2*1H4/t27-;24?,26-;25-,27-;24-;26-;23-;;/m000000../s1
InChIKeyBCALXVHUBLQSGK-HTBDOQFKSA-N
MW3189.61 g/mol
LogP35.90
Rot. Bonds44

About tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 157302174) has the molecular formula C172H194F20N22O13S and a molecular weight of 3189.61 g/mol. Its IUPAC name is tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Nametert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID157302174
Molecular FormulaC172H194F20N22O13S
Molecular Weight3189.61 g/mol
Exact Mass3187.46
IUPAC Nametert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESC.C.CC(C)[C@H]1c2ncc(C(=O)NCC(O)c3ccc(C(C)(F)F)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCC3CN(C(=O)OC(C)(C)C)C3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCc3cn4cccnc4n3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.COc1cccc(C(C)(C)CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)c1.Cc1ccc([C@H](CCO)NC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C30H34F3N3O2.C29H30F5N3O2.C29H32F3N3O2.C28H35F3N4O3.C28H30F3N3O3S.C26H25F3N6O.2CH4/c1-19(2)27-26-22(17-36(27)16-20-9-11-23(12-10-20)30(31,32)33)13-21(15-34-26)28(37)35-18-29(3,4)24-7-6-8-25(14-24)38-5;1-17(2)26-25-21(16-37(26)15-18-4-8-23(9-5-18)29(32,33)34)12-20(13-35-25)27(39)36-14-24(38)19-6-10-22(11-7-19)28(3,30)31;1-18(2)27-26-23(17-35(27)16-20-6-10-24(11-7-20)29(30,31)32)14-22(15-33-26)28(37)34-25(12-13-36)21-8-4-19(3)5-9-21;1-17(2)24-23-21(16-34(24)13-18-6-8-22(9-7-18)28(29,30)31)10-20(12-32-23)25(36)33-11-19-14-35(15-19)26(37)38-27(3,4)5;1-4-38(36,37)24-11-7-19(8-12-24)14-33-27(35)21-13-22-17-34(26(18(2)3)25(22)32-15-21)16-20-5-9-23(10-6-20)28(29,30)31;1-16(2)23-22-19(14-35(23)13-17-4-6-20(7-5-17)26(27,28)29)10-18(11-31-22)24(36)32-12-21-15-34-9-3-8-30-25(34)33-21;;/h6-15,19,27H,16-18H2,1-5H3,(H,35,37);4-13,17,24,26,38H,14-16H2,1-3H3,(H,36,39);4-11,14-15,18,25,27,36H,12-13,16-17H2,1-3H3,(H,34,37);6-10,12,17,19,24H,11,13-16H2,1-5H3,(H,33,36);5-13,15,18,26H,4,14,16-17H2,1-3H3,(H,33,35);3-11,15-16,23H,12-14H2,1-2H3,(H,32,36);2*1H4/t27-;24?,26-;25-,27-;24-;26-;23-;;/m000000../s1
InChIKeyBCALXVHUBLQSGK-HTBDOQFKSA-N
XLogP35.90
TPSA414.94 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds44
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003189.61
LogP ≤ 535.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-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

1-[1'-[4-(1-Ethylimidazol-4-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-methylpropylsulfonyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-yloxyphenyl)methanone;2,2,2-trifluoro-1-[1'-[4-(1-hydroxycyclopentyl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
CID 159119001
N-[(1S,2R)-2-aminocyclopentyl]-3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide;N-[(1R,2R)-2-aminocyclopentyl]-3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide;N-[(1R,2S)-2-aminocyclopentyl]-3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide;3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide
CID 163581555
2-[(1R,2R)-2-aminocyclopentyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;2-[(1S,2R)-2-aminocyclopentyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;2-[(1S,2S)-2-aminocyclopentyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone
CID 164047401

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 157302174) is tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is C.C.CC(C)[C@H]1c2ncc(C(=O)NCC(O)c3ccc(C(C)(F)F)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCC3CN(C(=O)OC(C)(C)C)C3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCc3cn4cccnc4n3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.COc1cccc(C(C)(C)CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)c1.Cc1ccc([C@H](CCO)NC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.
What is the InChIKey of tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is BCALXVHUBLQSGK-HTBDOQFKSA-N. The full InChI is InChI=1S/C30H34F3N3O2.C29H30F5N3O2.C29H32F3N3O2.C28H35F3N4O3.C28H30F3N3O3S.C26H25F3N6O.2CH4/c1-19(2)27-26-22(17-36(27)16-20-9-11-23(12-10-20)30(31,32)33)13-21(15-34-26)28(37)35-18-29(3,4)24-7-6-8-25(14-24)38-5;1-17(2)26-25-21(16-37(26)15-18-4-8-23(9-5-18)29(32,33)34)12-20(13-35-25)27(39)36-14-24(38)19-6-10-22(11-7-19)28(3,30)31;1-18(2)27-26-23(17-35(27)16-20-6-10-24(11-7-20)29(30,31)32)14-22(15-33-26)28(37)34-25(12-13-36)21-8-4-19(3)5-9-21;1-17(2)24-23-21(16-34(24)13-18-6-8-22(9-7-18)28(29,30)31)10-20(12-32-23)25(36)33-11-19-14-35(15-19)26(37)38-27(3,4)5;1-4-38(36,37)24-11-7-19(8-12-24)14-33-27(35)21-13-22-17-34(26(18(2)3)25(22)32-15-21)16-20-5-9-23(10-6-20)28(29,30)31;1-16(2)23-22-19(14-35(23)13-17-4-6-20(7-5-17)26(27,28)29)10-18(11-31-22)24(36)32-12-21-15-34-9-3-8-30-25(34)33-21;;/h6-15,19,27H,16-18H2,1-5H3,(H,35,37);4-13,17,24,26,38H,14-16H2,1-3H3,(H,36,39);4-11,14-15,18,25,27,36H,12-13,16-17H2,1-3H3,(H,34,37);6-10,12,17,19,24H,11,13-16H2,1-5H3,(H,33,36);5-13,15,18,26H,4,14,16-17H2,1-3H3,(H,33,35);3-11,15-16,23H,12-14H2,1-2H3,(H,32,36);2*1H4/t27-;24?,26-;25-,27-;24-;26-;23-;;/m000000../s1.
What are the key properties of tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 3189.61 g/mol, XLogP of 35.90, 44 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;(7S)-N-[2-[4-(1,1-difluoroethyl)phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methane;(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 157302174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).