1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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

C148H153F19N30O13 — CID 160910815

IUPAC1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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
SMILESCOC(C)(C)c1nnc2n1C[C@@H](c1cccc(F)c1F)CC[C@@H]2CC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2CC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C1Nc2ncccc2C2(CCN(C(=O)C[C@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)O1
InChIInChI=1S/2C30H29F5N6O2.2C30H34F2N6O3.C28H27F5N6O3/c2*31-21-5-1-3-19(23(21)32)18-7-6-17(25-38-39-26(41(25)16-18)29(8-9-29)30(33,34)35)15-22(42)40-13-10-28(11-14-40)20-4-2-12-36-24(20)37-27(28)43;2*1-29(2,41-3)27-36-35-26-18(9-10-19(17-38(26)27)20-6-4-8-22(31)24(20)32)16-23(39)37-14-11-30(12-15-37)21-7-5-13-33-25(21)34-28(30)40;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(41)42-27/h2*1-5,12,17-18H,6-11,13-16H2,(H,36,37,43);2*4-8,13,18-19H,9-12,14-17H2,1-3H3,(H,33,34,40);1-5,10,16-17H,6-9,11-15H2,(H,34,35,41)/t2*17-,18+;2*18-,19+;16-,17-/m10101/s1
InChIKeySQTFIVGLBYNZHL-NHBYEQIRSA-N
MW2921.01 g/mol
LogP24.20
Rot. Bonds22

About 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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 (PubChem CID 160910815) has the molecular formula C148H153F19N30O13 and a molecular weight of 2921.01 g/mol. Its IUPAC name is 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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.

Molecular Properties

Compound Name1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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
PubChem CID160910815
Molecular FormulaC148H153F19N30O13
Molecular Weight2921.01 g/mol
Exact Mass2919.19
IUPAC Name1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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
SMILESCOC(C)(C)c1nnc2n1C[C@@H](c1cccc(F)c1F)CC[C@@H]2CC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2CC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C1Nc2ncccc2C2(CCN(C(=O)C[C@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)O1
InChIInChI=1S/2C30H29F5N6O2.2C30H34F2N6O3.C28H27F5N6O3/c2*31-21-5-1-3-19(23(21)32)18-7-6-17(25-38-39-26(41(25)16-18)29(8-9-29)30(33,34)35)15-22(42)40-13-10-28(11-14-40)20-4-2-12-36-24(20)37-27(28)43;2*1-29(2,41-3)27-36-35-26-18(9-10-19(17-38(26)27)20-6-4-8-22(31)24(20)32)16-23(39)37-14-11-30(12-15-37)21-7-5-13-33-25(21)34-28(30)40;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(41)42-27/h2*1-5,12,17-18H,6-11,13-16H2,(H,36,37,43);2*4-8,13,18-19H,9-12,14-17H2,1-3H3,(H,33,34,40);1-5,10,16-17H,6-9,11-15H2,(H,34,35,41)/t2*17-,18+;2*18-,19+;16-,17-/m10101/s1
InChIKeySQTFIVGLBYNZHL-NHBYEQIRSA-N
XLogP24.20
TPSA492.74 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds22
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002921.01
LogP ≤ 524.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Analyze 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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?
The IUPAC name of 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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 (CID 160910815) is 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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.
What is the SMILES notation for 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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?
The canonical SMILES for 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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 is COC(C)(C)c1nnc2n1C[C@@H](c1cccc(F)c1F)CC[C@@H]2CC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2CC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C1Nc2ncccc2C2(CCN(C(=O)C[C@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)O1.
What is the InChIKey of 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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?
The InChIKey is SQTFIVGLBYNZHL-NHBYEQIRSA-N. The full InChI is InChI=1S/2C30H29F5N6O2.2C30H34F2N6O3.C28H27F5N6O3/c2*31-21-5-1-3-19(23(21)32)18-7-6-17(25-38-39-26(41(25)16-18)29(8-9-29)30(33,34)35)15-22(42)40-13-10-28(11-14-40)20-4-2-12-36-24(20)37-27(28)43;2*1-29(2,41-3)27-36-35-26-18(9-10-19(17-38(26)27)20-6-4-8-22(31)24(20)32)16-23(39)37-14-11-30(12-15-37)21-7-5-13-33-25(21)34-28(30)40;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(41)42-27/h2*1-5,12,17-18H,6-11,13-16H2,(H,36,37,43);2*4-8,13,18-19H,9-12,14-17H2,1-3H3,(H,33,34,40);1-5,10,16-17H,6-9,11-15H2,(H,34,35,41)/t2*17-,18+;2*18-,19+;16-,17-/m10101/s1.
What are the key properties of 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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 has a molecular weight of 2921.01 g/mol, XLogP of 24.20, 22 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-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-methoxypropan-2-yl)-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-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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 is sourced from PubChem (CID 160910815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).