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

C170H217F18N25O17 — CID 158619755

IUPAC(7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-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.CC[C@H]1c2ncc(C(=O)N[C@@H](COC)c3ccc(C)cc3)cc2CN1CC1CCC(C(F)(F)F)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](COC(N)=O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.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](COC(N)=O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1
InChIInChI=1S/2C29H37F3N4O3.2C28H36F3N5O3.C28H35F3N4O3.C28H36F3N3O2/c2*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;2*1-16(2)25-24-20(14-36(25)13-18-5-7-21(8-6-18)28(29,30)31)10-19(12-34-24)26(37)35-23(15-39-27(32)38)22-9-4-17(3)11-33-22;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;1-4-25-26-22(16-34(25)15-19-7-11-23(12-8-19)28(29,30)31)13-21(14-32-26)27(35)33-24(17-36-3)20-9-5-18(2)6-10-20/h2*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);2*4,9-12,16,18,21,23,25H,5-8,13-15H2,1-3H3,(H2,32,38)(H,35,37);4-5,8-9,12-13,18,22-24H,3,6-7,10-11,14-16H2,1-2H3,(H2,32,37)(H,34,36);5-6,9-10,13-14,19,23-25H,4,7-8,11-12,15-17H2,1-3H3,(H,33,35)/t19?,23?,24-,26+;19?,23?,24-,26-;18?,21?,23-,25+;18?,21?,23-,25-;18?,22?,23-,24+;19?,23?,24-,25-/m101000/s1
InChIKeyHXVSFBJGNDSTML-IHZAIGNZSA-N
MW3224.73 g/mol
LogP33.88
Rot. Bonds48

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

(7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-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 158619755) has the molecular formula C170H217F18N25O17 and a molecular weight of 3224.73 g/mol. Its IUPAC name is (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-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(7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate
PubChem CID158619755
Molecular FormulaC170H217F18N25O17
Molecular Weight3224.73 g/mol
Exact Mass3222.66
IUPAC Name(7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-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.CC[C@H]1c2ncc(C(=O)N[C@@H](COC)c3ccc(C)cc3)cc2CN1CC1CCC(C(F)(F)F)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](COC(N)=O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.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](COC(N)=O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1
InChIInChI=1S/2C29H37F3N4O3.2C28H36F3N5O3.C28H35F3N4O3.C28H36F3N3O2/c2*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;2*1-16(2)25-24-20(14-36(25)13-18-5-7-21(8-6-18)28(29,30)31)10-19(12-34-24)26(37)35-23(15-39-27(32)38)22-9-4-17(3)11-33-22;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;1-4-25-26-22(16-34(25)15-19-7-11-23(12-8-19)28(29,30)31)13-21(14-32-26)27(35)33-24(17-36-3)20-9-5-18(2)6-10-20/h2*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);2*4,9-12,16,18,21,23,25H,5-8,13-15H2,1-3H3,(H2,32,38)(H,35,37);4-5,8-9,12-13,18,22-24H,3,6-7,10-11,14-16H2,1-2H3,(H2,32,37)(H,34,36);5-6,9-10,13-14,19,23-25H,4,7-8,11-12,15-17H2,1-3H3,(H,33,35)/t19?,23?,24-,26+;19?,23?,24-,26-;18?,21?,23-,25+;18?,21?,23-,25-;18?,22?,23-,24+;19?,23?,24-,25-/m101000/s1
InChIKeyHXVSFBJGNDSTML-IHZAIGNZSA-N
XLogP33.88
TPSA567.99 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds48
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003224.73
LogP ≤ 533.88
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-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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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-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 (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate (CID 158619755) is (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-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 (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-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 (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-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.CC[C@H]1c2ncc(C(=O)N[C@@H](COC)c3ccc(C)cc3)cc2CN1CC1CCC(C(F)(F)F)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](COC(N)=O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.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](COC(N)=O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.
What is the InChIKey of (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-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 HXVSFBJGNDSTML-IHZAIGNZSA-N. The full InChI is InChI=1S/2C29H37F3N4O3.2C28H36F3N5O3.C28H35F3N4O3.C28H36F3N3O2/c2*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;2*1-16(2)25-24-20(14-36(25)13-18-5-7-21(8-6-18)28(29,30)31)10-19(12-34-24)26(37)35-23(15-39-27(32)38)22-9-4-17(3)11-33-22;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;1-4-25-26-22(16-34(25)15-19-7-11-23(12-8-19)28(29,30)31)13-21(14-32-26)27(35)33-24(17-36-3)20-9-5-18(2)6-10-20/h2*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);2*4,9-12,16,18,21,23,25H,5-8,13-15H2,1-3H3,(H2,32,38)(H,35,37);4-5,8-9,12-13,18,22-24H,3,6-7,10-11,14-16H2,1-2H3,(H2,32,37)(H,34,36);5-6,9-10,13-14,19,23-25H,4,7-8,11-12,15-17H2,1-3H3,(H,33,35)/t19?,23?,24-,26+;19?,23?,24-,26-;18?,21?,23-,25+;18?,21?,23-,25-;18?,22?,23-,24+;19?,23?,24-,25-/m101000/s1.
What are the key properties of (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl] carbamate?
(7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-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 3224.73 g/mol, XLogP of 33.88, 48 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;[(2R)-2-[[(7R)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-(4-methylphenyl)ethyl] carbamate;[(2S)-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-(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;[(2S)-2-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-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 158619755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).