(2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C28H31FN4O3 — CID 167188438

About (2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167188438) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167188438
• Molecular Formula: C28H31FN4O3
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.24
• IUPAC Name: (2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCc2ccc(=O)[nH]n2)c2ccccc2)cc1
• InChI: InChI=1S/C28H31FN4O3/c1-18(2)19-8-10-21(11-9-19)27(20-6-4-3-5-7-20)30-28(36)24-16-22(29)17-33(24)26(35)15-13-23-12-14-25(34)32-31-23/h3-12,14,18,22,24,27H,13,15-17H2,1-2H3,(H,30,36)(H,32,34)/t22-,24+,27+/m1/s1
• InChIKey: XDQUPQFUEDMKEL-SHQBLQIYSA-N
• XLogP: 3.67
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 167188438) is (2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCc2ccc(=O)[nH]n2)c2ccccc2)cc1.

What is the InChIKey of (2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is XDQUPQFUEDMKEL-SHQBLQIYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-18(2)19-8-10-21(11-9-19)27(20-6-4-3-5-7-20)30-28(36)24-16-22(29)17-33(24)26(35)15-13-23-12-14-25(34)32-31-23/h3-12,14,18,22,24,27H,13,15-17H2,1-2H3,(H,30,36)(H,32,34)/t22-,24+,27+/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).