1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H29F4N5O2 — CID 163812501

About 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 163812501) has the molecular formula C30H29F4N5O2 and a molecular weight of 567.59 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 163812501
• Molecular Formula: C30H29F4N5O2
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.23
• IUPAC Name: 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(OCCC3CC3)c3cccc(N)c3)ccc2F)c1
• InChI: InChI=1S/C30H29F4N5O2/c31-24-10-9-21(28(41-12-11-18-7-8-18)20-4-2-5-22(36)14-20)15-25(24)37-29(40)26-16-27(30(32,33)34)38-39(26)23-6-1-3-19(13-23)17-35/h1-6,9-10,13-16,18,28H,7-8,11-12,17,35-36H2,(H,37,40)
• InChIKey: NOMVKTHZYZNKQW-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 108.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 163812501) is 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(OCCC3CC3)c3cccc(N)c3)ccc2F)c1.

What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is NOMVKTHZYZNKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N5O2/c31-24-10-9-21(28(41-12-11-18-7-8-18)20-4-2-5-22(36)14-20)15-25(24)37-29(40)26-16-27(30(32,33)34)38-39(26)23-6-1-3-19(13-23)17-35/h1-6,9-10,13-16,18,28H,7-8,11-12,17,35-36H2,(H,37,40).

What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 567.59 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 163812501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).