N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

C135H159F9N28O19S2 — CID 158809304

About N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 158809304) has the molecular formula C135H159F9N28O19S2 and a molecular weight of 2713.05 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
• PubChem CID: 158809304
• Molecular Formula: C135H159F9N28O19S2
• Molecular Weight: 2713.05 g/mol
• Exact Mass: 2711.16
• IUPAC Name: N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
• SMILES: COCCN1C[C@@H](c2ccccc2)CC[C@@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.COCCN1C[C@H](c2ccccc2)CC[C@@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.CS(=O)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.CSCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.O=C(N[C@@H]1CO[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
• InChI: InChI=1S/2C28H35N5O4.C27H32F2N6O4S.C27H32F2N6O3S.C25H25F5N6O4/c2*1-37-17-16-32-19-22(20-6-3-2-4-7-20)10-9-21(27(32)35)18-25(34)31-14-11-23(12-15-31)33-24-8-5-13-29-26(24)30-28(33)36;1-40(39)15-14-34-16-17(19-4-2-5-20(28)23(19)29)7-8-21(25(34)36)31-26(37)33-12-9-18(10-13-33)35-22-6-3-11-30-24(22)32-27(35)38;1-39-15-14-34-16-17(19-4-2-5-20(28)23(19)29)7-8-21(25(34)36)31-26(37)33-12-9-18(10-13-33)35-22-6-3-11-30-24(22)32-27(35)38;26-16-4-1-3-15(20(16)27)19-11-35(13-25(28,29)30)22(37)17(12-40-19)32-23(38)34-9-6-14(7-10-34)36-18-5-2-8-31-21(18)33-24(36)39/h2*2-8,13,21-23H,9-12,14-19H2,1H3,(H,29,30,36);2-6,11,17-18,21H,7-10,12-16H2,1H3,(H,31,37)(H,30,32,38);2-6,11,17-18,21H,7-10,12-16H2,1H3,(H,31,37)(H,30,32,38);1-5,8,14,17,19H,6-7,9-13H2,(H,32,38)(H,31,33,39)/t21-,22+;21-,22-;17-,21-,40?;17-,21-;17-,19-/m00111/s1
• InChIKey: IUMAPBWEFWCFLN-AWQZSYILSA-N
• XLogP: 14.76
• TPSA: 537.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2713.05
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?

The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (CID 158809304) is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.

What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?

The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is COCCN1C[C@@H](c2ccccc2)CC[C@@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.COCCN1C[C@H](c2ccccc2)CC[C@@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.CS(=O)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.CSCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.O=C(N[C@@H]1CO[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.

What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?

The InChIKey is IUMAPBWEFWCFLN-AWQZSYILSA-N. The full InChI is InChI=1S/2C28H35N5O4.C27H32F2N6O4S.C27H32F2N6O3S.C25H25F5N6O4/c2*1-37-17-16-32-19-22(20-6-3-2-4-7-20)10-9-21(27(32)35)18-25(34)31-14-11-23(12-15-31)33-24-8-5-13-29-26(24)30-28(33)36;1-40(39)15-14-34-16-17(19-4-2-5-20(28)23(19)29)7-8-21(25(34)36)31-26(37)33-12-9-18(10-13-33)35-22-6-3-11-30-24(22)32-27(35)38;1-39-15-14-34-16-17(19-4-2-5-20(28)23(19)29)7-8-21(25(34)36)31-26(37)33-12-9-18(10-13-33)35-22-6-3-11-30-24(22)32-27(35)38;26-16-4-1-3-15(20(16)27)19-11-35(13-25(28,29)30)22(37)17(12-40-19)32-23(38)34-9-6-14(7-10-34)36-18-5-2-8-31-21(18)33-24(36)39/h2*2-8,13,21-23H,9-12,14-19H2,1H3,(H,29,30,36);2-6,11,17-18,21H,7-10,12-16H2,1H3,(H,31,37)(H,30,32,38);2-6,11,17-18,21H,7-10,12-16H2,1H3,(H,31,37)(H,30,32,38);1-5,8,14,17,19H,6-7,9-13H2,(H,32,38)(H,31,33,39)/t21-,22+;21-,22-;17-,21-,40?;17-,21-;17-,19-/m00111/s1.

What are the key properties of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?

N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 2713.05 g/mol, XLogP of 14.76, 30 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-[1-[2-[(3S,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-[1-[2-[(3S,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 158809304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).