[(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C165H190F18N24O15S2 — CID 161440760

IUPAC[(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESC#Cc1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)nc1.C=S(C)(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)C1.CC(=O)O[C@@H]1CN(C(C)=O)CC[C@H]1CNC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.CC(C)[C@H]1c2ncc(C(=O)NCC3CN(S(C)(=O)=O)C3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NC[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3O)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC[C@@H](NC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C30H39F3N4O4.C29H35F3N4O4.C29H29F3N4O.C27H25F3N4O.C26H33F3N4O2S.C24H29F3N4O3S/c1-18(2)26-25-22(16-37(26)15-19-6-8-23(9-7-19)30(31,32)33)12-21(14-34-25)27(39)35-13-20-10-11-36(17-24(20)38)28(40)41-29(3,4)5;1-17(2)27-26-23(15-36(27)14-20-5-7-24(8-6-20)29(30,31)32)11-22(13-33-26)28(39)34-12-21-9-10-35(18(3)37)16-25(21)40-19(4)38;1-4-25(21-9-5-19(14-33)6-10-21)35-28(37)22-13-23-17-36(27(18(2)3)26(23)34-15-22)16-20-7-11-24(12-8-20)29(30,31)32;1-4-18-7-10-23(31-12-18)14-33-26(35)20-11-21-16-34(25(17(2)3)24(21)32-13-20)15-19-5-8-22(9-6-19)27(28,29)30;1-17(2)24-23-21(16-32(24)14-18-5-7-22(8-6-18)26(27,28)29)11-20(13-30-23)25(34)31-12-19-9-10-33(15-19)36(3,4)35;1-15(2)22-21-19(14-30(22)11-16-4-6-20(7-5-16)24(25,26)27)8-18(10-28-21)23(32)29-9-17-12-31(13-17)35(3,33)34/h6-9,12,14,18,20,24,26,38H,10-11,13,15-17H2,1-5H3,(H,35,39);5-8,11,13,17,21,25,27H,9-10,12,14-16H2,1-4H3,(H,34,39);5-13,15,18,25,27H,4,16-17H2,1-3H3,(H,35,37);1,5-13,17,25H,14-16H2,2-3H3,(H,33,35);5-8,11,13,17,19,24H,3,9-10,12,14-16H2,1-2,4H3,(H,31,34);4-8,10,15,17,22H,9,11-14H2,1-3H3,(H,29,32)/t20-,24+,26-;21-,25+,27-;25-,27+;25-;19?,24-,36?;22-/m001000/s1
InChIKeyVZFXFJDLKREEJG-NHRISMLKSA-N
MW3155.59 g/mol
LogP28.75
Rot. Bonds40

About [(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

[(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 161440760) has the molecular formula C165H190F18N24O15S2 and a molecular weight of 3155.59 g/mol. Its IUPAC name is [(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name[(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID161440760
Molecular FormulaC165H190F18N24O15S2
Molecular Weight3155.59 g/mol
Exact Mass3153.40
IUPAC Name[(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESC#Cc1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)nc1.C=S(C)(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)C1.CC(=O)O[C@@H]1CN(C(C)=O)CC[C@H]1CNC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.CC(C)[C@H]1c2ncc(C(=O)NCC3CN(S(C)(=O)=O)C3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NC[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3O)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC[C@@H](NC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C30H39F3N4O4.C29H35F3N4O4.C29H29F3N4O.C27H25F3N4O.C26H33F3N4O2S.C24H29F3N4O3S/c1-18(2)26-25-22(16-37(26)15-19-6-8-23(9-7-19)30(31,32)33)12-21(14-34-25)27(39)35-13-20-10-11-36(17-24(20)38)28(40)41-29(3,4)5;1-17(2)27-26-23(15-36(27)14-20-5-7-24(8-6-20)29(30,31)32)11-22(13-33-26)28(39)34-12-21-9-10-35(18(3)37)16-25(21)40-19(4)38;1-4-25(21-9-5-19(14-33)6-10-21)35-28(37)22-13-23-17-36(27(18(2)3)26(23)34-15-22)16-20-7-11-24(12-8-20)29(30,31)32;1-4-18-7-10-23(31-12-18)14-33-26(35)20-11-21-16-34(25(17(2)3)24(21)32-13-20)15-19-5-8-22(9-6-19)27(28,29)30;1-17(2)24-23-21(16-32(24)14-18-5-7-22(8-6-18)26(27,28)29)11-20(13-30-23)25(34)31-12-19-9-10-33(15-19)36(3,4)35;1-15(2)22-21-19(14-30(22)11-16-4-6-20(7-5-16)24(25,26)27)8-18(10-28-21)23(32)29-9-17-12-31(13-17)35(3,33)34/h6-9,12,14,18,20,24,26,38H,10-11,13,15-17H2,1-5H3,(H,35,39);5-8,11,13,17,21,25,27H,9-10,12,14-16H2,1-4H3,(H,34,39);5-13,15,18,25,27H,4,16-17H2,1-3H3,(H,35,37);1,5-13,17,25H,14-16H2,2-3H3,(H,33,35);5-8,11,13,17,19,24H,3,9-10,12,14-16H2,1-2,4H3,(H,31,34);4-8,10,15,17,22H,9,11-14H2,1-3H3,(H,29,32)/t20-,24+,26-;21-,25+,27-;25-,27+;25-;19?,24-,36?;22-/m001000/s1
InChIKeyVZFXFJDLKREEJG-NHRISMLKSA-N
XLogP28.75
TPSA462.13 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds40
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003155.59
LogP ≤ 528.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of [(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 161440760) is [(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for [(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for [(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is C#Cc1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)nc1.C=S(C)(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)C1.CC(=O)O[C@@H]1CN(C(C)=O)CC[C@H]1CNC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.CC(C)[C@H]1c2ncc(C(=O)NCC3CN(S(C)(=O)=O)C3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NC[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3O)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC[C@@H](NC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C)c1ccc(C#N)cc1.
What is the InChIKey of [(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is VZFXFJDLKREEJG-NHRISMLKSA-N. The full InChI is InChI=1S/C30H39F3N4O4.C29H35F3N4O4.C29H29F3N4O.C27H25F3N4O.C26H33F3N4O2S.C24H29F3N4O3S/c1-18(2)26-25-22(16-37(26)15-19-6-8-23(9-7-19)30(31,32)33)12-21(14-34-25)27(39)35-13-20-10-11-36(17-24(20)38)28(40)41-29(3,4)5;1-17(2)27-26-23(15-36(27)14-20-5-7-24(8-6-20)29(30,31)32)11-22(13-33-26)28(39)34-12-21-9-10-35(18(3)37)16-25(21)40-19(4)38;1-4-25(21-9-5-19(14-33)6-10-21)35-28(37)22-13-23-17-36(27(18(2)3)26(23)34-15-22)16-20-7-11-24(12-8-20)29(30,31)32;1-4-18-7-10-23(31-12-18)14-33-26(35)20-11-21-16-34(25(17(2)3)24(21)32-13-20)15-19-5-8-22(9-6-19)27(28,29)30;1-17(2)24-23-21(16-32(24)14-18-5-7-22(8-6-18)26(27,28)29)11-20(13-30-23)25(34)31-12-19-9-10-33(15-19)36(3,4)35;1-15(2)22-21-19(14-30(22)11-16-4-6-20(7-5-16)24(25,26)27)8-18(10-28-21)23(32)29-9-17-12-31(13-17)35(3,33)34/h6-9,12,14,18,20,24,26,38H,10-11,13,15-17H2,1-5H3,(H,35,39);5-8,11,13,17,21,25,27H,9-10,12,14-16H2,1-4H3,(H,34,39);5-13,15,18,25,27H,4,16-17H2,1-3H3,(H,35,37);1,5-13,17,25H,14-16H2,2-3H3,(H,33,35);5-8,11,13,17,19,24H,3,9-10,12,14-16H2,1-2,4H3,(H,31,34);4-8,10,15,17,22H,9,11-14H2,1-3H3,(H,29,32)/t20-,24+,26-;21-,25+,27-;25-,27+;25-;19?,24-,36?;22-/m001000/s1.
What are the key properties of [(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
[(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 3155.59 g/mol, XLogP of 28.75, 40 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-acetyl-4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidin-3-yl] acetate;tert-butyl (3S,4S)-3-hydroxy-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-[(1R)-1-(4-cyanophenyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[1-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylazetidin-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 161440760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).