4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate

C60H65ClF4N8O9 — CID 161302887

About 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate

4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate (PubChem CID 161302887) has the molecular formula C60H65ClF4N8O9 and a molecular weight of 1153.67 g/mol. Its IUPAC name is 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate.

Molecular Properties

• Compound Name: 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate
• PubChem CID: 161302887
• Molecular Formula: C60H65ClF4N8O9
• Molecular Weight: 1153.67 g/mol
• Exact Mass: 1152.45
• IUPAC Name: 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate
• SMILES: COC(=O)c1cc(C)c(NC(=O)c2nc(Cl)ccc2C)c(C)c1.COC(=O)c1cc(C)c(NC(=O)c2nc(N3CCC(F)(F)CC3)ccc2C)c(C)c1.Cc1ccc(N2CCC(F)(F)CC2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
• InChI: InChI=1S/C22H25F2N3O3.C21H23F2N3O3.C17H17ClN2O3/c1-13-5-6-17(27-9-7-22(23,24)8-10-27)25-19(13)20(28)26-18-14(2)11-16(12-15(18)3)21(29)30-4;1-12-4-5-16(26-8-6-21(22,23)7-9-26)24-18(12)19(27)25-17-13(2)10-15(20(28)29)11-14(17)3;1-9-5-6-13(18)19-15(9)16(21)20-14-10(2)7-12(8-11(14)3)17(22)23-4/h5-6,11-12H,7-10H2,1-4H3,(H,26,28);4-5,10-11H,6-9H2,1-3H3,(H,25,27)(H,28,29);5-8H,1-4H3,(H,20,21)
• InChIKey: VHVVXHWAOBPKOT-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 222.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.67
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate?

The IUPAC name of 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate (CID 161302887) is 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate.

What is the SMILES notation for 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate?

The canonical SMILES for 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(NC(=O)c2nc(Cl)ccc2C)c(C)c1.COC(=O)c1cc(C)c(NC(=O)c2nc(N3CCC(F)(F)CC3)ccc2C)c(C)c1.Cc1ccc(N2CCC(F)(F)CC2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C.

What is the InChIKey of 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate?

The InChIKey is VHVVXHWAOBPKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3.C21H23F2N3O3.C17H17ClN2O3/c1-13-5-6-17(27-9-7-22(23,24)8-10-27)25-19(13)20(28)26-18-14(2)11-16(12-15(18)3)21(29)30-4;1-12-4-5-16(26-8-6-21(22,23)7-9-26)24-18(12)19(27)25-17-13(2)10-15(20(28)29)11-14(17)3;1-9-5-6-13(18)19-15(9)16(21)20-14-10(2)7-12(8-11(14)3)17(22)23-4/h5-6,11-12H,7-10H2,1-4H3,(H,26,28);4-5,10-11H,6-9H2,1-3H3,(H,25,27)(H,28,29);5-8H,1-4H3,(H,20,21).

What are the key properties of 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate?

4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate has a molecular weight of 1153.67 g/mol, XLogP of 12.17, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate is sourced from PubChem (CID 161302887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).