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

C33H39ClFN5O3 — CID 145286687

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

N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-N-methylpyrrolidine-1-carboxamide;methanol (PubChem CID 145286687) has the molecular formula C33H39ClFN5O3 and a molecular weight of 608.16 g/mol. Its IUPAC name is N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-N-methylpyrrolidine-1-carboxamide;methanol.

Molecular Properties

• Compound Name: N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-N-methylpyrrolidine-1-carboxamide;methanol
• PubChem CID: 145286687
• Molecular Formula: C33H39ClFN5O3
• Molecular Weight: 608.16 g/mol
• Exact Mass: 607.27
• IUPAC Name: N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-N-methylpyrrolidine-1-carboxamide;methanol
• SMILES: CN(C(=O)N1CCCC1)c1ccc(Cl)cc1.CO.N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC=O)c2)c1
• InChI: InChI=1S/C20H20FN3O.C12H15ClN2O.CH4O/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;1-14(11-6-4-10(13)5-7-11)12(16)15-8-2-3-9-15;1-2/h1-3,6-7,10-11,13-14H,4-5,8-9,23H2,(H,24,25);4-7H,2-3,8-9H2,1H3;2H,1H3
• InChIKey: SGUKQRKHMSZOOV-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 122.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.16
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
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-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-N-methylpyrrolidine-1-carboxamide;methanol?

The IUPAC name of N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-N-methylpyrrolidine-1-carboxamide;methanol (CID 145286687) is N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-N-methylpyrrolidine-1-carboxamide;methanol.

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

The canonical SMILES for N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-N-methylpyrrolidine-1-carboxamide;methanol is CN(C(=O)N1CCCC1)c1ccc(Cl)cc1.CO.N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC=O)c2)c1.

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

The InChIKey is SGUKQRKHMSZOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O.C12H15ClN2O.CH4O/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;1-14(11-6-4-10(13)5-7-11)12(16)15-8-2-3-9-15;1-2/h1-3,6-7,10-11,13-14H,4-5,8-9,23H2,(H,24,25);4-7H,2-3,8-9H2,1H3;2H,1H3.

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

N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-N-methylpyrrolidine-1-carboxamide;methanol has a molecular weight of 608.16 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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)-N-methylpyrrolidine-1-carboxamide;methanol is sourced from PubChem (CID 145286687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).