N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide

C37H37ClFN5O2 — CID 145286605

About N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide

N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide (PubChem CID 145286605) has the molecular formula C37H37ClFN5O2 and a molecular weight of 638.19 g/mol. Its IUPAC name is N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide
• PubChem CID: 145286605
• Molecular Formula: C37H37ClFN5O2
• Molecular Weight: 638.19 g/mol
• Exact Mass: 637.26
• IUPAC Name: N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide
• SMILES: N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC=O)c2)c1.O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1
• InChI: InChI=1S/C20H20FN3O.C17H17ClN2O/c21-18-7-6-17(11-19(18)24-13-25)20(23,9-8-14-4-5-14)16-3-1-2-15(10-16)12-22;18-15-6-8-16(9-7-15)19-17(21)20-11-10-14(12-20)13-4-2-1-3-5-13/h1-3,6-7,10-11,13-14H,4-5,8-9,23H2,(H,24,25);1-9,14H,10-12H2,(H,19,21)
• InChIKey: NWOYVQWCHAXSJF-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 111.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.19
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide?

The IUPAC name of N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide (CID 145286605) is N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide.

What is the SMILES notation for N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide?

The canonical SMILES for N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide is N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC=O)c2)c1.O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1.

What is the InChIKey of N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide?

The InChIKey is NWOYVQWCHAXSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O.C17H17ClN2O/c21-18-7-6-17(11-19(18)24-13-25)20(23,9-8-14-4-5-14)16-3-1-2-15(10-16)12-22;18-15-6-8-16(9-7-15)19-17(21)20-11-10-14(12-20)13-4-2-1-3-5-13/h1-3,6-7,10-11,13-14H,4-5,8-9,23H2,(H,24,25);1-9,14H,10-12H2,(H,19,21).

What are the key properties of N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide?

N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide has a molecular weight of 638.19 g/mol, XLogP of 8.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 145286605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).