N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane

C37H39F3N4O4 — CID 144505248

About N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane

N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane (PubChem CID 144505248) has the molecular formula C37H39F3N4O4 and a molecular weight of 660.74 g/mol. Its IUPAC name is N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane.

Molecular Properties

• Compound Name: N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane
• PubChem CID: 144505248
• Molecular Formula: C37H39F3N4O4
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.29
• IUPAC Name: N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane
• SMILES: COC(C)(C)C.NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)C2CCC(c3ccccc3)N2C=O)ccc1F
• InChI: InChI=1S/C32H27F3N4O3.C5H12O/c33-22-13-19(14-23(34)17-22)15-27(30-24(7-4-12-37-30)21-8-9-26(35)25(16-21)31(36)41)38-32(42)29-11-10-28(39(29)18-40)20-5-2-1-3-6-20;1-5(2,3)6-4/h1-9,12-14,16-18,27-29H,10-11,15H2,(H2,36,41)(H,38,42);1-4H3
• InChIKey: WQOBGZAPQINYDO-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane?

The IUPAC name of N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane (CID 144505248) is N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane.

What is the SMILES notation for N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane?

The canonical SMILES for N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane is COC(C)(C)C.NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)C2CCC(c3ccccc3)N2C=O)ccc1F.

What is the InChIKey of N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane?

The InChIKey is WQOBGZAPQINYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O3.C5H12O/c33-22-13-19(14-23(34)17-22)15-27(30-24(7-4-12-37-30)21-8-9-26(35)25(16-21)31(36)41)38-32(42)29-11-10-28(39(29)18-40)20-5-2-1-3-6-20;1-5(2,3)6-4/h1-9,12-14,16-18,27-29H,10-11,15H2,(H2,36,41)(H,38,42);1-4H3.

What are the key properties of N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane?

N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane has a molecular weight of 660.74 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-formyl-5-phenylpyrrolidine-2-carboxamide;2-methoxy-2-methylpropane is sourced from PubChem (CID 144505248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).