1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

About 1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 155107468) has the molecular formula C31H27F4N7O and a molecular weight of 589.60 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name	1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID	155107468
Molecular Formula	C31H27F4N7O
Molecular Weight	589.60 g/mol
Exact Mass	589.22
IUPAC Name	1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES	[H]/N=C(/N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C3(CCC4CC4)N=CC=C(C#N)C=C3C)ccc2F)c1
InChI	InChI=1S/C31H27F4N7O/c1-18-13-20(17-36)10-12-39-30(18,11-9-19-5-6-19)22-7-8-24(32)25(15-22)40-29(43)26-16-27(31(33,34)35)41-42(26)23-4-2-3-21(14-23)28(37)38/h2-4,7-8,10,12-16,19H,5-6,9,11H2,1H3,(H3,37,38)(H,40,43)
InChIKey	MPWJQPJEONCKOS-UHFFFAOYSA-N
XLogP	6.43
TPSA	132.94 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 155107468) is 1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(/N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C3(CCC4CC4)N=CC=C(C#N)C=C3C)ccc2F)c1.

What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is MPWJQPJEONCKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N7O/c1-18-13-20(17-36)10-12-39-30(18,11-9-19-5-6-19)22-7-8-24(32)25(15-22)40-29(43)26-16-27(31(33,34)35)41-42(26)23-4-2-3-21(14-23)28(37)38/h2-4,7-8,10,12-16,19H,5-6,9,11H2,1H3,(H3,37,38)(H,40,43).

What are the key properties of 1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 589.60 g/mol, XLogP of 6.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155107468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).