5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid

C25H21ClFN5O3 — CID 118252376

About 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid

5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid (PubChem CID 118252376) has the molecular formula C25H21ClFN5O3 and a molecular weight of 493.93 g/mol. Its IUPAC name is 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid
• PubChem CID: 118252376
• Molecular Formula: C25H21ClFN5O3
• Molecular Weight: 493.93 g/mol
• Exact Mass: 493.13
• IUPAC Name: 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid
• SMILES: O=C(NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(C(=O)O)c1cccnc1)c1cn[nH]n1
• InChI: InChI=1S/C25H21ClFN5O3/c26-18-7-8-22(27)20(11-18)16-5-3-15(4-6-16)10-19(30-24(33)23-14-29-32-31-23)12-21(25(34)35)17-2-1-9-28-13-17/h1-9,11,13-14,19,21H,10,12H2,(H,30,33)(H,34,35)(H,29,31,32)
• InChIKey: FAZVZAZPKCSAGX-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.93
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid?

The IUPAC name of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid (CID 118252376) is 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid.

What is the SMILES notation for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid?

The canonical SMILES for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid is O=C(NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(C(=O)O)c1cccnc1)c1cn[nH]n1.

What is the InChIKey of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid?

The InChIKey is FAZVZAZPKCSAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O3/c26-18-7-8-22(27)20(11-18)16-5-3-15(4-6-16)10-19(30-24(33)23-14-29-32-31-23)12-21(25(34)35)17-2-1-9-28-13-17/h1-9,11,13-14,19,21H,10,12H2,(H,30,33)(H,34,35)(H,29,31,32).

What are the key properties of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid?

5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid has a molecular weight of 493.93 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 118252376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).