1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C170H167F30N39O12 — CID 160898610

IUPAC1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCn1c(=O)n(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c3nnc4C3(C(F)(F)F)CC3)CC2)c2cccnc21.O=C(CC1CCC(c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(C[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@@H]1CC[C@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIInChI=1S/C30H31F5N8O2.C28H28F5N7O2.4C28H27F5N6O2/c1-40-25-22(6-3-13-36-25)43(28(40)45)18-9-14-41(15-10-18)27(44)37-21-8-7-17(19-4-2-5-20(31)23(19)32)16-42-24(21)38-39-26(42)29(11-12-29)30(33,34)35;29-20-4-1-3-19(24(20)30)17-7-6-16(26-37-36-22(39(26)15-17)14-28(31,32)33)13-23(41)38-11-8-18(9-12-38)40-21-5-2-10-34-25(21)35-27(40)42;4*29-20-5-1-3-18(23(20)30)17-7-6-16(25-37-36-21(39(25)15-17)14-28(31,32)33)13-22(40)38-11-8-27(9-12-38)19-4-2-10-34-24(19)35-26(27)41/h2-6,13,17-18,21H,7-12,14-16H2,1H3,(H,37,44);1-5,10,16-18H,6-9,11-15H2,(H,34,35,42);4*1-5,10,16-17H,6-9,11-15H2,(H,34,35,41)/t17-,21-;;2*16-,17+;2*16-,17-/m1.1010/s1
InChIKeySPEYSGUDLJUBTM-ZGNZZXGRSA-N
MW3518.41 g/mol
LogP27.96
Rot. Bonds25

About 1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 160898610) has the molecular formula C170H167F30N39O12 and a molecular weight of 3518.41 g/mol. Its IUPAC name is 1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID160898610
Molecular FormulaC170H167F30N39O12
Molecular Weight3518.41 g/mol
Exact Mass3516.32
IUPAC Name1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCn1c(=O)n(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c3nnc4C3(C(F)(F)F)CC3)CC2)c2cccnc21.O=C(CC1CCC(c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(C[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@@H]1CC[C@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIInChI=1S/C30H31F5N8O2.C28H28F5N7O2.4C28H27F5N6O2/c1-40-25-22(6-3-13-36-25)43(28(40)45)18-9-14-41(15-10-18)27(44)37-21-8-7-17(19-4-2-5-20(31)23(19)32)16-42-24(21)38-39-26(42)29(11-12-29)30(33,34)35;29-20-4-1-3-19(24(20)30)17-7-6-16(26-37-36-22(39(26)15-17)14-28(31,32)33)13-23(41)38-11-8-18(9-12-38)40-21-5-2-10-34-25(21)35-27(40)42;4*29-20-5-1-3-18(23(20)30)17-7-6-16(25-37-36-21(39(25)15-17)14-28(31,32)33)13-22(40)38-11-8-27(9-12-38)19-4-2-10-34-24(19)35-26(27)41/h2-6,13,17-18,21H,7-12,14-16H2,1H3,(H,37,44);1-5,10,16-18H,6-9,11-15H2,(H,34,35,42);4*1-5,10,16-17H,6-9,11-15H2,(H,34,35,41)/t17-,21-;;2*16-,17+;2*16-,17-/m1.1010/s1
InChIKeySPEYSGUDLJUBTM-ZGNZZXGRSA-N
XLogP27.96
TPSA576.61 Ų
H-Bond Donors6
H-Bond Acceptors39
Rotatable Bonds25
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003518.41
LogP ≤ 527.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1039

Analyze 1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The IUPAC name of 1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 160898610) is 1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for 1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for 1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is Cn1c(=O)n(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c3nnc4C3(C(F)(F)F)CC3)CC2)c2cccnc21.O=C(CC1CCC(c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(C[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@@H]1CC[C@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12.
What is the InChIKey of 1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is SPEYSGUDLJUBTM-ZGNZZXGRSA-N. The full InChI is InChI=1S/C30H31F5N8O2.C28H28F5N7O2.4C28H27F5N6O2/c1-40-25-22(6-3-13-36-25)43(28(40)45)18-9-14-41(15-10-18)27(44)37-21-8-7-17(19-4-2-5-20(31)23(19)32)16-42-24(21)38-39-26(42)29(11-12-29)30(33,34)35;29-20-4-1-3-19(24(20)30)17-7-6-16(26-37-36-22(39(26)15-17)14-28(31,32)33)13-23(41)38-11-8-18(9-12-38)40-21-5-2-10-34-25(21)35-27(40)42;4*29-20-5-1-3-18(23(20)30)17-7-6-16(25-37-36-21(39(25)15-17)14-28(31,32)33)13-22(40)38-11-8-27(9-12-38)19-4-2-10-34-24(19)35-26(27)41/h2-6,13,17-18,21H,7-12,14-16H2,1H3,(H,37,44);1-5,10,16-18H,6-9,11-15H2,(H,34,35,42);4*1-5,10,16-17H,6-9,11-15H2,(H,34,35,41)/t17-,21-;;2*16-,17+;2*16-,17-/m1.1010/s1.
What are the key properties of 1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 3518.41 g/mol, XLogP of 27.96, 25 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1'-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 160898610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).