N-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide

C143H152F13N27O18S — CID 159886399

IUPACN-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
SMILESCC(=O)N1CCC[C@H]1CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC3(CC2)C(=O)Nc2ncccc23)C1=O.COCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC3(CC2)C(=O)Nc2ccccc23)C1=O.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(Cc2ccccn2)C1=O)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(Cc2nccs2)C1=O)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1
InChIInChI=1S/C31H36F2N6O4.C30H30F2N6O3.C28H28F2N6O3S.C28H32F2N4O4.C26H26F5N5O4/c1-19(40)39-14-4-5-21(39)18-38-17-20(22-6-2-8-24(32)26(22)33)9-10-25(28(38)41)35-30(43)37-15-11-31(12-16-37)23-7-3-13-34-27(23)36-29(31)42;31-23-8-3-6-21(25(23)32)19-9-10-24(27(39)38(17-19)18-20-5-1-2-13-33-20)35-29(41)37-15-11-30(12-16-37)22-7-4-14-34-26(22)36-28(30)40;29-20-5-1-3-18(23(20)30)17-6-7-21(25(37)36(15-17)16-22-31-11-14-40-22)33-27(39)35-12-8-28(9-13-35)19-4-2-10-32-24(19)34-26(28)38;1-38-16-15-34-17-18(19-5-4-7-21(29)24(19)30)9-10-23(25(34)35)32-27(37)33-13-11-28(12-14-33)20-6-2-3-8-22(20)31-26(28)36;27-18-5-1-3-16(20(18)28)15-6-7-19(22(37)36(13-15)14-26(29,30)31)33-23(38)35-11-8-25(9-12-35)17-4-2-10-32-21(17)34-24(39)40-25/h2-3,6-8,13,20-21,25H,4-5,9-12,14-18H2,1H3,(H,35,43)(H,34,36,42);1-8,13-14,19,24H,9-12,15-18H2,(H,35,41)(H,34,36,40);1-5,10-11,14,17,21H,6-9,12-13,15-16H2,(H,33,39)(H,32,34,38);2-8,18,23H,9-17H2,1H3,(H,31,36)(H,32,37);1-5,10,15,19H,6-9,11-14H2,(H,33,38)(H,32,34,39)/t20-,21+,25-;19-,24-;17-,21-;18-,23-;15-,19-/m11111/s1
InChIKeyNUEQMQWOJOYRTI-MLOBXZNNSA-N
MW2816.00 g/mol
LogP18.29
Rot. Bonds20

About N-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide

N-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide (PubChem CID 159886399) has the molecular formula C143H152F13N27O18S and a molecular weight of 2816.00 g/mol. Its IUPAC name is N-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
PubChem CID159886399
Molecular FormulaC143H152F13N27O18S
Molecular Weight2816.00 g/mol
Exact Mass2814.13
IUPAC NameN-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
SMILESCC(=O)N1CCC[C@H]1CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC3(CC2)C(=O)Nc2ncccc23)C1=O.COCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC3(CC2)C(=O)Nc2ccccc23)C1=O.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(Cc2ccccn2)C1=O)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(Cc2nccs2)C1=O)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1
InChIInChI=1S/C31H36F2N6O4.C30H30F2N6O3.C28H28F2N6O3S.C28H32F2N4O4.C26H26F5N5O4/c1-19(40)39-14-4-5-21(39)18-38-17-20(22-6-2-8-24(32)26(22)33)9-10-25(28(38)41)35-30(43)37-15-11-31(12-16-37)23-7-3-13-34-27(23)36-29(31)42;31-23-8-3-6-21(25(23)32)19-9-10-24(27(39)38(17-19)18-20-5-1-2-13-33-20)35-29(41)37-15-11-30(12-16-37)22-7-4-14-34-26(22)36-28(30)40;29-20-5-1-3-18(23(20)30)17-6-7-21(25(37)36(15-17)16-22-31-11-14-40-22)33-27(39)35-12-8-28(9-13-35)19-4-2-10-32-24(19)34-26(28)38;1-38-16-15-34-17-18(19-5-4-7-21(29)24(19)30)9-10-23(25(34)35)32-27(37)33-13-11-28(12-14-33)20-6-2-3-8-22(20)31-26(28)36;27-18-5-1-3-16(20(18)28)15-6-7-19(22(37)36(13-15)14-26(29,30)31)33-23(38)35-11-8-25(9-12-35)17-4-2-10-32-21(17)34-24(39)40-25/h2-3,6-8,13,20-21,25H,4-5,9-12,14-18H2,1H3,(H,35,43)(H,34,36,42);1-8,13-14,19,24H,9-12,15-18H2,(H,35,41)(H,34,36,40);1-5,10-11,14,17,21H,6-9,12-13,15-16H2,(H,33,39)(H,32,34,38);2-8,18,23H,9-17H2,1H3,(H,31,36)(H,32,37);1-5,10,15,19H,6-9,11-14H2,(H,33,38)(H,32,34,39)/t20-,21+,25-;19-,24-;17-,21-;18-,23-;15-,19-/m11111/s1
InChIKeyNUEQMQWOJOYRTI-MLOBXZNNSA-N
XLogP18.29
TPSA524.86 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002816.00
LogP ≤ 518.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze N-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide (CID 159886399) is N-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide is CC(=O)N1CCC[C@H]1CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC3(CC2)C(=O)Nc2ncccc23)C1=O.COCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC3(CC2)C(=O)Nc2ccccc23)C1=O.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(Cc2ccccn2)C1=O)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(Cc2nccs2)C1=O)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1.
What is the InChIKey of N-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
The InChIKey is NUEQMQWOJOYRTI-MLOBXZNNSA-N. The full InChI is InChI=1S/C31H36F2N6O4.C30H30F2N6O3.C28H28F2N6O3S.C28H32F2N4O4.C26H26F5N5O4/c1-19(40)39-14-4-5-21(39)18-38-17-20(22-6-2-8-24(32)26(22)33)9-10-25(28(38)41)35-30(43)37-15-11-31(12-16-37)23-7-3-13-34-27(23)36-29(31)42;31-23-8-3-6-21(25(23)32)19-9-10-24(27(39)38(17-19)18-20-5-1-2-13-33-20)35-29(41)37-15-11-30(12-16-37)22-7-4-14-34-26(22)36-28(30)40;29-20-5-1-3-18(23(20)30)17-6-7-21(25(37)36(15-17)16-22-31-11-14-40-22)33-27(39)35-12-8-28(9-13-35)19-4-2-10-32-24(19)34-26(28)38;1-38-16-15-34-17-18(19-5-4-7-21(29)24(19)30)9-10-23(25(34)35)32-27(37)33-13-11-28(12-14-33)20-6-2-3-8-22(20)31-26(28)36;27-18-5-1-3-16(20(18)28)15-6-7-19(22(37)36(13-15)14-26(29,30)31)33-23(38)35-11-8-25(9-12-35)17-4-2-10-32-21(17)34-24(39)40-25/h2-3,6-8,13,20-21,25H,4-5,9-12,14-18H2,1H3,(H,35,43)(H,34,36,42);1-8,13-14,19,24H,9-12,15-18H2,(H,35,41)(H,34,36,40);1-5,10-11,14,17,21H,6-9,12-13,15-16H2,(H,33,39)(H,32,34,38);2-8,18,23H,9-17H2,1H3,(H,31,36)(H,32,37);1-5,10,15,19H,6-9,11-14H2,(H,33,38)(H,32,34,39)/t20-,21+,25-;19-,24-;17-,21-;18-,23-;15-,19-/m11111/s1.
What are the key properties of N-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
N-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide has a molecular weight of 2816.00 g/mol, XLogP of 18.29, 20 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 159886399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).