(3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid

C32H30F3N7O3 — CID 58102902

About (3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid

(3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid (PubChem CID 58102902) has the molecular formula C32H30F3N7O3 and a molecular weight of 617.63 g/mol. Its IUPAC name is (3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid.

Molecular Properties

• Compound Name: (3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid
• PubChem CID: 58102902
• Molecular Formula: C32H30F3N7O3
• Molecular Weight: 617.63 g/mol
• Exact Mass: 617.24
• IUPAC Name: (3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid
• SMILES: CCCc1cc(C(=O)C[C@@H](CC(=O)O)Cc2ccccc2C(F)(F)F)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C32H30F3N7O3/c1-2-7-23-17-28(29(43)15-21(16-30(44)45)14-22-8-3-6-11-26(22)32(33,34)35)39-42(23)19-20-12-13-27(36-18-20)24-9-4-5-10-25(24)31-37-40-41-38-31/h3-6,8-13,17-18,21H,2,7,14-16,19H2,1H3,(H,44,45)(H,37,38,40,41)/t21-/m0/s1
• InChIKey: LKEXLKYHNACQFP-NRFANRHFSA-N
• XLogP: 6.05
• TPSA: 139.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid?

The IUPAC name of (3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid (CID 58102902) is (3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid.

What is the SMILES notation for (3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid?

The canonical SMILES for (3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid is CCCc1cc(C(=O)C[C@@H](CC(=O)O)Cc2ccccc2C(F)(F)F)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

What is the InChIKey of (3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid?

The InChIKey is LKEXLKYHNACQFP-NRFANRHFSA-N. The full InChI is InChI=1S/C32H30F3N7O3/c1-2-7-23-17-28(29(43)15-21(16-30(44)45)14-22-8-3-6-11-26(22)32(33,34)35)39-42(23)19-20-12-13-27(36-18-20)24-9-4-5-10-25(24)31-37-40-41-38-31/h3-6,8-13,17-18,21H,2,7,14-16,19H2,1H3,(H,44,45)(H,37,38,40,41)/t21-/m0/s1.

What are the key properties of (3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid?

(3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid has a molecular weight of 617.63 g/mol, XLogP of 6.05, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid is sourced from PubChem (CID 58102902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).