5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

C24H22F3N5O3 — CID 129269815

About 5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 129269815) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
• PubChem CID: 129269815
• Molecular Formula: C24H22F3N5O3
• Molecular Weight: 485.47 g/mol
• Exact Mass: 485.17
• IUPAC Name: 5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3C=CCC3(F)F)c(N)c2C(N)=O)cc1
• InChI: InChI=1S/C24H22F3N5O3/c1-35-17-9-8-15(25)11-16(17)23(34)30-12-13-4-6-14(7-5-13)20-19(22(29)33)21(28)32(31-20)18-3-2-10-24(18,26)27/h2-9,11,18H,10,12,28H2,1H3,(H2,29,33)(H,30,34)
• InChIKey: SCXQSPZHSFELDZ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 125.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.47
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (CID 129269815) is 5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3C=CCC3(F)F)c(N)c2C(N)=O)cc1.

What is the InChIKey of 5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

The InChIKey is SCXQSPZHSFELDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-35-17-9-8-15(25)11-16(17)23(34)30-12-13-4-6-14(7-5-13)20-19(22(29)33)21(28)32(31-20)18-3-2-10-24(18,26)27/h2-9,11,18H,10,12,28H2,1H3,(H2,29,33)(H,30,34).

What are the key properties of 5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 129269815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).