N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H24F4N6O2 — CID 175579698

About N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 175579698) has the molecular formula C30H24F4N6O2 and a molecular weight of 576.55 g/mol. Its IUPAC name is N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 175579698
• Molecular Formula: C30H24F4N6O2
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.19
• IUPAC Name: N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(NC=O)c3)c2)c1
• InChI: InChI=1S/C30H24F4N6O2/c31-24-10-9-21(28(36-16-18-7-8-18)20-4-1-3-19(11-20)15-35)12-25(24)38-29(42)26-14-27(30(32,33)34)39-40(26)23-6-2-5-22(13-23)37-17-41/h1-6,9-14,17-18,28,36H,7-8,16H2,(H,37,41)(H,38,42)
• InChIKey: WYLAEUHEQBAOQO-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 111.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 175579698) is N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(NC=O)c3)c2)c1.

What is the InChIKey of N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is WYLAEUHEQBAOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N6O2/c31-24-10-9-21(28(36-16-18-7-8-18)20-4-1-3-19(11-20)15-35)12-25(24)38-29(42)26-14-27(30(32,33)34)39-40(26)23-6-2-5-22(13-23)37-17-41/h1-6,9-14,17-18,28,36H,7-8,16H2,(H,37,41)(H,38,42).

What are the key properties of N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 576.55 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 175579698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).