1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C31H34FN7O3 — CID 165163466

About 1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165163466) has the molecular formula C31H34FN7O3 and a molecular weight of 571.66 g/mol. Its IUPAC name is 1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165163466
• Molecular Formula: C31H34FN7O3
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.27
• IUPAC Name: 1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4cccnc4F)CN3)C2)cc1
• InChI: InChI=1S/C31H34FN7O3/c1-38-27-10-7-20(13-25(27)36-37-38)16-35-30(40)28-14-21(12-19-5-8-23(42-2)9-6-19)18-39(28)31(41)26-15-22(17-34-26)24-4-3-11-33-29(24)32/h3-11,13,21-22,26,28,34H,12,14-18H2,1-2H3,(H,35,40)
• InChIKey: LIRVIFBILAYHSK-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 165163466) is 1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4cccnc4F)CN3)C2)cc1.

What is the InChIKey of 1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is LIRVIFBILAYHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O3/c1-38-27-10-7-20(13-25(27)36-37-38)16-35-30(40)28-14-21(12-19-5-8-23(42-2)9-6-19)18-39(28)31(41)26-15-22(17-34-26)24-4-3-11-33-29(24)32/h3-11,13,21-22,26,28,34H,12,14-18H2,1-2H3,(H,35,40).

What are the key properties of 1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 571.66 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).