5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid

C23H18Cl2F2N2O3 — CID 168853792

About 5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid

5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 168853792) has the molecular formula C23H18Cl2F2N2O3 and a molecular weight of 479.31 g/mol. Its IUPAC name is 5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 168853792
• Molecular Formula: C23H18Cl2F2N2O3
• Molecular Weight: 479.31 g/mol
• Exact Mass: 478.07
• IUPAC Name: 5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
• SMILES: CC[C@H](c1cccc(Cl)c1Cl)N(Cc1ccc(C(=O)O)nc1)C(=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C23H18Cl2F2N2O3/c1-2-20(17-4-3-5-18(24)21(17)25)29(12-13-6-7-19(23(31)32)28-11-13)22(30)14-8-15(26)10-16(27)9-14/h3-11,20H,2,12H2,1H3,(H,31,32)/t20-/m1/s1
• InChIKey: PZOXMNXNXHLLIL-HXUWFJFHSA-N
• XLogP: 6.16
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.31
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid (CID 168853792) is 5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid is CC[C@H](c1cccc(Cl)c1Cl)N(Cc1ccc(C(=O)O)nc1)C(=O)c1cc(F)cc(F)c1.

What is the InChIKey of 5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?

The InChIKey is PZOXMNXNXHLLIL-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18Cl2F2N2O3/c1-2-20(17-4-3-5-18(24)21(17)25)29(12-13-6-7-19(23(31)32)28-11-13)22(30)14-8-15(26)10-16(27)9-14/h3-11,20H,2,12H2,1H3,(H,31,32)/t20-/m1/s1.

What are the key properties of 5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?

5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 479.31 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 168853792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).