N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H27F4N7O — CID 118355839

About N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355839) has the molecular formula C29H27F4N7O and a molecular weight of 565.58 g/mol. Its IUPAC name is N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 118355839
• Molecular Formula: C29H27F4N7O
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.22
• IUPAC Name: N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccnc3)ccc2F)c1
• InChI: InChI=1S/C29H27F4N7O/c30-22-9-8-19(28(36,11-10-17-6-7-17)20-4-2-12-37-16-20)14-23(22)38-27(41)24-15-25(29(31,32)33)39-40(24)21-5-1-3-18(13-21)26(34)35/h1-5,8-9,12-17H,6-7,10-11,36H2,(H3,34,35)(H,38,41)
• InChIKey: JBCZLPFSSAYNEJ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 135.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355839) is N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccnc3)ccc2F)c1.

What is the InChIKey of N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is JBCZLPFSSAYNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N7O/c30-22-9-8-19(28(36,11-10-17-6-7-17)20-4-2-12-37-16-20)14-23(22)38-27(41)24-15-25(29(31,32)33)39-40(24)21-5-1-3-18(13-21)26(34)35/h1-5,8-9,12-17H,6-7,10-11,36H2,(H3,34,35)(H,38,41).

What are the key properties of N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 565.58 g/mol, XLogP of 5.35, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).