butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate

C34H37FN8O3 — CID 66757972

About butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate

butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate (PubChem CID 66757972) has the molecular formula C34H37FN8O3 and a molecular weight of 624.72 g/mol. Its IUPAC name is butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate
• PubChem CID: 66757972
• Molecular Formula: C34H37FN8O3
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.30
• IUPAC Name: butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate
• SMILES: CCCCOC(=O)C[C@@H](Cc1ccccc1F)NC(=O)c1cc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)nc2)n1
• InChI: InChI=1S/C34H37FN8O3/c1-3-5-17-46-32(44)19-25(18-24-11-6-9-14-29(24)35)37-34(45)31-20-26(10-4-2)43(40-31)22-23-15-16-30(36-21-23)27-12-7-8-13-28(27)33-38-41-42-39-33/h6-9,11-16,20-21,25H,3-5,10,17-19,22H2,1-2H3,(H,37,45)(H,38,39,41,42)/t25-/m1/s1
• InChIKey: CORIZSNWPRKYDP-RUZDIDTESA-N
• XLogP: 5.34
• TPSA: 140.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate?

The IUPAC name of butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate (CID 66757972) is butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate.

What is the SMILES notation for butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate?

The canonical SMILES for butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate is CCCCOC(=O)C[C@@H](Cc1ccccc1F)NC(=O)c1cc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)nc2)n1.

What is the InChIKey of butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate?

The InChIKey is CORIZSNWPRKYDP-RUZDIDTESA-N. The full InChI is InChI=1S/C34H37FN8O3/c1-3-5-17-46-32(44)19-25(18-24-11-6-9-14-29(24)35)37-34(45)31-20-26(10-4-2)43(40-31)22-23-15-16-30(36-21-23)27-12-7-8-13-28(27)33-38-41-42-39-33/h6-9,11-16,20-21,25H,3-5,10,17-19,22H2,1-2H3,(H,37,45)(H,38,39,41,42)/t25-/m1/s1.

What are the key properties of butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate?

butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate has a molecular weight of 624.72 g/mol, XLogP of 5.34, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate is sourced from PubChem (CID 66757972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).