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

C31H31FN6O — CID 126681738

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

N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 126681738) has the molecular formula C31H31FN6O and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 126681738
• Molecular Formula: C31H31FN6O
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)n(-c2cccc(CN)c2)n1
• InChI: InChI=1S/C31H31FN6O/c1-20-14-29(38(37-20)26-7-3-5-23(16-26)19-34)30(39)36-28-17-25(10-11-27(28)32)31(35,13-12-21-8-9-21)24-6-2-4-22(15-24)18-33/h2-7,10-11,14-17,21H,8-9,12-13,19,34-35H2,1H3,(H,36,39)
• InChIKey: CHEYHDZQSIKYIZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 122.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 126681738) is N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)n(-c2cccc(CN)c2)n1.

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

The InChIKey is CHEYHDZQSIKYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O/c1-20-14-29(38(37-20)26-7-3-5-23(16-26)19-34)30(39)36-28-17-25(10-11-27(28)32)31(35,13-12-21-8-9-21)24-6-2-4-22(15-24)18-33/h2-7,10-11,14-17,21H,8-9,12-13,19,34-35H2,1H3,(H,36,39).

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

N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 5.30, 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-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126681738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).