N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C106H118F12N26O14 — CID 161098591

About N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 161098591) has the molecular formula C106H118F12N26O14 and a molecular weight of 2208.25 g/mol. Its IUPAC name is N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
• PubChem CID: 161098591
• Molecular Formula: C106H118F12N26O14
• Molecular Weight: 2208.25 g/mol
• Exact Mass: 2206.91
• IUPAC Name: N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
• SMILES: CC(C)(O)CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncc(F)cc43)CC2)C1=O.CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](/N=C(\NC#N)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c4cccn(O)c-4nc3=O)CC2)C1=O.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c3cccn(O)c-3nc2=O)CC1
• InChI: InChI=1S/C28H33F3N6O4.C27H30F2N8O2.C26H27F5N6O4.C25H28F2N6O4/c1-28(2,41)15-36-14-16(19-4-3-5-20(30)23(19)31)6-7-21(25(36)38)33-26(39)35-10-8-18(9-11-35)37-22-12-17(29)13-32-24(22)34-27(37)40;1-2-35-15-17(19-5-3-6-20(28)23(19)29)8-9-21(25(35)38)33-26(32-16-30)36-13-10-18(11-14-36)37-22-7-4-12-31-24(22)34-27(37)39;27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)35(13-15)14-26(29,30)31)32-24(39)34-11-8-16(9-12-34)37-20-5-2-10-36(41)22(20)33-25(37)40;1-30-14-15(17-4-2-5-18(26)21(17)27)7-8-19(23(30)34)28-24(35)31-12-9-16(10-13-31)33-20-6-3-11-32(37)22(20)29-25(33)36/h3-5,12-13,16,18,21,41H,6-11,14-15H2,1-2H3,(H,33,39)(H,32,34,40);3-7,12,17-18,21H,2,8-11,13-15H2,1H3,(H,32,33)(H,31,34,39);1-5,10,15-16,19,41H,6-9,11-14H2,(H,32,39);2-6,11,15-16,19,37H,7-10,12-14H2,1H3,(H,28,35)/t16-,21-;17-,21-;2*15-,19-/m1111/s1
• InChIKey: BQFYCDKIGLNDPI-OOJJCJEHSA-N
• XLogP: 11.66
• TPSA: 471.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2208.25
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

The IUPAC name of N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 161098591) is N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

The canonical SMILES for N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is CC(C)(O)CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncc(F)cc43)CC2)C1=O.CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](/N=C(\NC#N)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c4cccn(O)c-4nc3=O)CC2)C1=O.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c3cccn(O)c-3nc2=O)CC1.

What is the InChIKey of N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

The InChIKey is BQFYCDKIGLNDPI-OOJJCJEHSA-N. The full InChI is InChI=1S/C28H33F3N6O4.C27H30F2N8O2.C26H27F5N6O4.C25H28F2N6O4/c1-28(2,41)15-36-14-16(19-4-3-5-20(30)23(19)31)6-7-21(25(36)38)33-26(39)35-10-8-18(9-11-35)37-22-12-17(29)13-32-24(22)34-27(37)40;1-2-35-15-17(19-5-3-6-20(28)23(19)29)8-9-21(25(35)38)33-26(32-16-30)36-13-10-18(11-14-36)37-22-7-4-12-31-24(22)34-27(37)39;27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)35(13-15)14-26(29,30)31)32-24(39)34-11-8-16(9-12-34)37-20-5-2-10-36(41)22(20)33-25(37)40;1-30-14-15(17-4-2-5-18(26)21(17)27)7-8-19(23(30)34)28-24(35)31-12-9-16(10-13-31)33-20-6-3-11-32(37)22(20)29-25(33)36/h3-5,12-13,16,18,21,41H,6-11,14-15H2,1-2H3,(H,33,39)(H,32,34,40);3-7,12,17-18,21H,2,8-11,13-15H2,1H3,(H,32,33)(H,31,34,39);1-5,10,15-16,19,41H,6-9,11-14H2,(H,32,39);2-6,11,15-16,19,37H,7-10,12-14H2,1H3,(H,28,35)/t16-,21-;17-,21-;2*15-,19-/m1111/s1.

What are the key properties of N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 2208.25 g/mol, XLogP of 11.66, 16 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 161098591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).