[(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate

C116H148F12N14O12 — CID 157362422

IUPAC[(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate
SMILESCC[C@H]1c2ncc(C(=O)N[C@@H](COC(N)=O)c3ccc(C)cc3)cc2CN1CC1CCC(C(F)(F)F)CC1.COC[C@H](NC(=O)c1cnc2c(c1)CN(CC1CCC(C(F)(F)F)CC1)[C@H]2C(C)C)c1ccc(C)cc1.Cc1ccc([C@H](COC(N)=O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)cc1.Cc1ccc([C@H](COCC(=O)O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)cc1
InChIInChI=1S/C30H38F3N3O4.C29H37F3N4O3.C29H38F3N3O2.C28H35F3N4O3/c1-18(2)28-27-23(15-36(28)14-20-6-10-24(11-7-20)30(31,32)33)12-22(13-34-27)29(39)35-25(16-40-17-26(37)38)21-8-4-19(3)5-9-21;1-17(2)26-25-22(15-36(26)14-19-6-10-23(11-7-19)29(30,31)32)12-21(13-34-25)27(37)35-24(16-39-28(33)38)20-8-4-18(3)5-9-20;1-18(2)27-26-23(16-35(27)15-20-7-11-24(12-8-20)29(30,31)32)13-22(14-33-26)28(36)34-25(17-37-4)21-9-5-19(3)6-10-21;1-3-24-25-21(15-35(24)14-18-6-10-22(11-7-18)28(29,30)31)12-20(13-33-25)26(36)34-23(16-38-27(32)37)19-8-4-17(2)5-9-19/h4-5,8-9,12-13,18,20,24-25,28H,6-7,10-11,14-17H2,1-3H3,(H,35,39)(H,37,38);4-5,8-9,12-13,17,19,23-24,26H,6-7,10-11,14-16H2,1-3H3,(H2,33,38)(H,35,37);5-6,9-10,13-14,18,20,24-25,27H,7-8,11-12,15-17H2,1-4H3,(H,34,36);4-5,8-9,12-13,18,22-24H,3,6-7,10-11,14-16H2,1-2H3,(H2,32,37)(H,34,36)/t20?,24?,25-,28-;19?,23?,24-,26-;20?,24?,25-,27-;18?,22?,23-,24-/m0000/s1
InChIKeyBIUGNYMNIPTUST-UIDLGUEVSA-N
MW2158.52 g/mol
LogP23.66
Rot. Bonds34

About [(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate

[(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate (PubChem CID 157362422) has the molecular formula C116H148F12N14O12 and a molecular weight of 2158.52 g/mol. Its IUPAC name is [(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate.

Molecular Properties

Compound Name[(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate
PubChem CID157362422
Molecular FormulaC116H148F12N14O12
Molecular Weight2158.52 g/mol
Exact Mass2157.12
IUPAC Name[(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate
SMILESCC[C@H]1c2ncc(C(=O)N[C@@H](COC(N)=O)c3ccc(C)cc3)cc2CN1CC1CCC(C(F)(F)F)CC1.COC[C@H](NC(=O)c1cnc2c(c1)CN(CC1CCC(C(F)(F)F)CC1)[C@H]2C(C)C)c1ccc(C)cc1.Cc1ccc([C@H](COC(N)=O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)cc1.Cc1ccc([C@H](COCC(=O)O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)cc1
InChIInChI=1S/C30H38F3N3O4.C29H37F3N4O3.C29H38F3N3O2.C28H35F3N4O3/c1-18(2)28-27-23(15-36(28)14-20-6-10-24(11-7-20)30(31,32)33)12-22(13-34-27)29(39)35-25(16-40-17-26(37)38)21-8-4-19(3)5-9-21;1-17(2)26-25-22(15-36(26)14-19-6-10-23(11-7-19)29(30,31)32)12-21(13-34-25)27(37)35-24(16-39-28(33)38)20-8-4-18(3)5-9-20;1-18(2)27-26-23(16-35(27)15-20-7-11-24(12-8-20)29(30,31)32)13-22(14-33-26)28(36)34-25(17-37-4)21-9-5-19(3)6-10-21;1-3-24-25-21(15-35(24)14-18-6-10-22(11-7-18)28(29,30)31)12-20(13-33-25)26(36)34-23(16-38-27(32)37)19-8-4-17(2)5-9-19/h4-5,8-9,12-13,18,20,24-25,28H,6-7,10-11,14-17H2,1-3H3,(H,35,39)(H,37,38);4-5,8-9,12-13,17,19,23-24,26H,6-7,10-11,14-16H2,1-3H3,(H2,33,38)(H,35,37);5-6,9-10,13-14,18,20,24-25,27H,7-8,11-12,15-17H2,1-4H3,(H,34,36);4-5,8-9,12-13,18,22-24H,3,6-7,10-11,14-16H2,1-2H3,(H2,32,37)(H,34,36)/t20?,24?,25-,28-;19?,23?,24-,26-;20?,24?,25-,27-;18?,22?,23-,24-/m0000/s1
InChIKeyBIUGNYMNIPTUST-UIDLGUEVSA-N
XLogP23.66
TPSA341.32 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002158.52
LogP ≤ 523.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze [(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid
CID 121311016
(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 158382237
(7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate
CID 158476789
CID 158619755
CID 158619755
(7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 159412047
bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 159623051
CID 161798181
CID 161798181
(7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 161817627
N-ethyl-3-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]propanamide;1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-(3-hydroperoxypropyl)indole;2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide;2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(2-pyridin-2-ylethyl)acetamide;2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-4-ylmethyl)acetamide;2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide;oxalic acid
CID 159862373
N-ethyl-3-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]propanamide;1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-(3-hydroperoxypropyl)indole;4-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]butan-2-one;2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-4-ylmethyl)acetamide;2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide;oxalic acid
CID 160562689
N-ethyl-3-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]propanamide;ethyl 3-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]propanoate;ethyl 3-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]prop-2-enoate;2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(2-morpholin-4-ylethyl)acetamide;3-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]propanoic acid;2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide;oxalic acid
CID 161246547

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate?
The IUPAC name of [(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate (CID 157362422) is [(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate.
What is the SMILES notation for [(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate?
The canonical SMILES for [(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate is CC[C@H]1c2ncc(C(=O)N[C@@H](COC(N)=O)c3ccc(C)cc3)cc2CN1CC1CCC(C(F)(F)F)CC1.COC[C@H](NC(=O)c1cnc2c(c1)CN(CC1CCC(C(F)(F)F)CC1)[C@H]2C(C)C)c1ccc(C)cc1.Cc1ccc([C@H](COC(N)=O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)cc1.Cc1ccc([C@H](COCC(=O)O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)cc1.
What is the InChIKey of [(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate?
The InChIKey is BIUGNYMNIPTUST-UIDLGUEVSA-N. The full InChI is InChI=1S/C30H38F3N3O4.C29H37F3N4O3.C29H38F3N3O2.C28H35F3N4O3/c1-18(2)28-27-23(15-36(28)14-20-6-10-24(11-7-20)30(31,32)33)12-22(13-34-27)29(39)35-25(16-40-17-26(37)38)21-8-4-19(3)5-9-21;1-17(2)26-25-22(15-36(26)14-19-6-10-23(11-7-19)29(30,31)32)12-21(13-34-25)27(37)35-24(16-39-28(33)38)20-8-4-18(3)5-9-20;1-18(2)27-26-23(16-35(27)15-20-7-11-24(12-8-20)29(30,31)32)13-22(14-33-26)28(36)34-25(17-37-4)21-9-5-19(3)6-10-21;1-3-24-25-21(15-35(24)14-18-6-10-22(11-7-18)28(29,30)31)12-20(13-33-25)26(36)34-23(16-38-27(32)37)19-8-4-17(2)5-9-19/h4-5,8-9,12-13,18,20,24-25,28H,6-7,10-11,14-17H2,1-3H3,(H,35,39)(H,37,38);4-5,8-9,12-13,17,19,23-24,26H,6-7,10-11,14-16H2,1-3H3,(H2,33,38)(H,35,37);5-6,9-10,13-14,18,20,24-25,27H,7-8,11-12,15-17H2,1-4H3,(H,34,36);4-5,8-9,12-13,18,22-24H,3,6-7,10-11,14-16H2,1-2H3,(H2,32,37)(H,34,36)/t20?,24?,25-,28-;19?,23?,24-,26-;20?,24?,25-,27-;18?,22?,23-,24-/m0000/s1.
What are the key properties of [(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate?
[(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate has a molecular weight of 2158.52 g/mol, XLogP of 23.66, 34 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;(7S)-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid;[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate is sourced from PubChem (CID 157362422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).