benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate

C138H161F10N31O17 — CID 162031094

About benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate

benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate (PubChem CID 162031094) has the molecular formula C138H161F10N31O17 and a molecular weight of 2715.99 g/mol. Its IUPAC name is benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate
• PubChem CID: 162031094
• Molecular Formula: C138H161F10N31O17
• Molecular Weight: 2715.99 g/mol
• Exact Mass: 2714.25
• IUPAC Name: benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate
• SMILES: CC(C)OC(=O)N1C[C@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@@H](c2cccc(F)c2F)C1.CN(C)C(=O)N1C[C@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@@H](c2cccc(F)c2F)C1.COC(=O)CN1C[C@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@@H](c2cccc(F)c2F)C1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(C(=O)OCc2ccccc2)C1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CNC1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
• InChI: InChI=1S/C32H34F2N6O4.C28H34F2N6O4.C27H33F2N7O3.C27H32F2N6O4.C24H28F2N6O2/c33-26-9-4-8-25(28(26)34)22-11-12-23(19-39(18-22)32(43)44-20-21-6-2-1-3-7-21)36-30(41)38-16-13-24(14-17-38)40-27-10-5-15-35-29(27)37-31(40)42;1-17(2)40-28(39)35-15-18(21-5-3-6-22(29)24(21)30)8-9-19(16-35)32-26(37)34-13-10-20(11-14-34)36-23-7-4-12-31-25(23)33-27(36)38;1-33(2)27(39)35-15-17(20-5-3-6-21(28)23(20)29)8-9-18(16-35)31-25(37)34-13-10-19(11-14-34)36-22-7-4-12-30-24(22)32-26(36)38;1-39-23(36)16-33-14-17(20-4-2-5-21(28)24(20)29)7-8-18(15-33)31-26(37)34-12-9-19(10-13-34)35-22-6-3-11-30-25(22)32-27(35)38;25-19-4-1-3-18(21(19)26)15-6-7-16(14-27-13-15)29-23(33)31-11-8-17(9-12-31)32-20-5-2-10-28-22(20)30-24(32)34/h1-10,15,22-24H,11-14,16-20H2,(H,36,41)(H,35,37,42);3-7,12,17-20H,8-11,13-16H2,1-2H3,(H,32,37)(H,31,33,38);3-7,12,17-19H,8-11,13-16H2,1-2H3,(H,31,37)(H,30,32,38);2-6,11,17-19H,7-10,12-16H2,1H3,(H,31,37)(H,30,32,38);1-5,10,15-17,27H,6-9,11-14H2,(H,29,33)(H,28,30,34)/t22-,23-;18-,19-;2*17-,18-;15-,16-/m11111/s1
• InChIKey: YWANAROKQFJJMY-OLSZAWNASA-N
• XLogP: 18.01
• TPSA: 539.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2715.99
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate?

The IUPAC name of benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate (CID 162031094) is benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate.

What is the SMILES notation for benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate?

The canonical SMILES for benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate is CC(C)OC(=O)N1C[C@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@@H](c2cccc(F)c2F)C1.CN(C)C(=O)N1C[C@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@@H](c2cccc(F)c2F)C1.COC(=O)CN1C[C@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@@H](c2cccc(F)c2F)C1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(C(=O)OCc2ccccc2)C1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CNC1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.

What is the InChIKey of benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate?

The InChIKey is YWANAROKQFJJMY-OLSZAWNASA-N. The full InChI is InChI=1S/C32H34F2N6O4.C28H34F2N6O4.C27H33F2N7O3.C27H32F2N6O4.C24H28F2N6O2/c33-26-9-4-8-25(28(26)34)22-11-12-23(19-39(18-22)32(43)44-20-21-6-2-1-3-7-21)36-30(41)38-16-13-24(14-17-38)40-27-10-5-15-35-29(27)37-31(40)42;1-17(2)40-28(39)35-15-18(21-5-3-6-22(29)24(21)30)8-9-19(16-35)32-26(37)34-13-10-20(11-14-34)36-23-7-4-12-31-25(23)33-27(36)38;1-33(2)27(39)35-15-17(20-5-3-6-21(28)23(20)29)8-9-18(16-35)31-25(37)34-13-10-19(11-14-34)36-22-7-4-12-30-24(22)32-26(36)38;1-39-23(36)16-33-14-17(20-4-2-5-21(28)24(20)29)7-8-18(15-33)31-26(37)34-12-9-19(10-13-34)35-22-6-3-11-30-25(22)32-27(35)38;25-19-4-1-3-18(21(19)26)15-6-7-16(14-27-13-15)29-23(33)31-11-8-17(9-12-31)32-20-5-2-10-28-22(20)30-24(32)34/h1-10,15,22-24H,11-14,16-20H2,(H,36,41)(H,35,37,42);3-7,12,17-20H,8-11,13-16H2,1-2H3,(H,32,37)(H,31,33,38);3-7,12,17-19H,8-11,13-16H2,1-2H3,(H,31,37)(H,30,32,38);2-6,11,17-19H,7-10,12-16H2,1H3,(H,31,37)(H,30,32,38);1-5,10,15-17,27H,6-9,11-14H2,(H,29,33)(H,28,30,34)/t22-,23-;18-,19-;2*17-,18-;15-,16-/m11111/s1.

What are the key properties of benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate?

benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate has a molecular weight of 2715.99 g/mol, XLogP of 18.01, 20 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate;N-[(3R,6S)-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;(3S,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide;methyl 2-[(3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-1-yl]acetate;propan-2-yl (3S,6R)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxylate is sourced from PubChem (CID 162031094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).