N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide

C31H28FN7O — CID 140777581

About N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide

N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide (PubChem CID 140777581) has the molecular formula C31H28FN7O and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide
• PubChem CID: 140777581
• Molecular Formula: C31H28FN7O
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.23
• IUPAC Name: N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide
• SMILES: [C-]#[N+]c1cc(C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C#N)cc3)ccc2F)n(-c2cccc(CN)c2)n1
• InChI: InChI=1S/C31H28FN7O/c1-36-29-17-28(39(38-29)25-4-2-3-22(15-25)19-34)30(40)37-27-16-24(11-12-26(27)32)31(35,14-13-20-5-6-20)23-9-7-21(18-33)8-10-23/h2-4,7-12,15-17,20H,5-6,13-14,19,34-35H2,(H,37,40)
• InChIKey: YLCPLGKRUVPHPH-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 127.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide?

The IUPAC name of N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide (CID 140777581) is N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide.

What is the SMILES notation for N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide?

The canonical SMILES for N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide is [C-]#[N+]c1cc(C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C#N)cc3)ccc2F)n(-c2cccc(CN)c2)n1.

What is the InChIKey of N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide?

The InChIKey is YLCPLGKRUVPHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O/c1-36-29-17-28(39(38-29)25-4-2-3-22(15-25)19-34)30(40)37-27-16-24(11-12-26(27)32)31(35,14-13-20-5-6-20)23-9-7-21(18-33)8-10-23/h2-4,7-12,15-17,20H,5-6,13-14,19,34-35H2,(H,37,40).

What are the key properties of N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide?

N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide is sourced from PubChem (CID 140777581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).