2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide

C21H14F8N4OS2 — CID 142448813

About 2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide

2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide (PubChem CID 142448813) has the molecular formula C21H14F8N4OS2 and a molecular weight of 554.49 g/mol. Its IUPAC name is 2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide
• PubChem CID: 142448813
• Molecular Formula: C21H14F8N4OS2
• Molecular Weight: 554.49 g/mol
• Exact Mass: 554.05
• IUPAC Name: 2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide
• SMILES: CN(C(=O)c1cc(-c2csc(-c3c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn3C)c2)sc1C#N)C1CC1
• InChI: InChI=1S/C21H14F8N4OS2/c1-32(10-3-4-10)18(34)11-6-12(36-14(11)7-30)9-5-13(35-8-9)16-15(20(24,25)26)17(31-33(16)2)19(22,23)21(27,28)29/h5-6,8,10H,3-4H2,1-2H3
• InChIKey: CVTMIMKQPHCELD-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 61.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide?

The IUPAC name of 2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide (CID 142448813) is 2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide.

What is the SMILES notation for 2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide?

The canonical SMILES for 2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide is CN(C(=O)c1cc(-c2csc(-c3c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn3C)c2)sc1C#N)C1CC1.

What is the InChIKey of 2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide?

The InChIKey is CVTMIMKQPHCELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F8N4OS2/c1-32(10-3-4-10)18(34)11-6-12(36-14(11)7-30)9-5-13(35-8-9)16-15(20(24,25)26)17(31-33(16)2)19(22,23)21(27,28)29/h5-6,8,10H,3-4H2,1-2H3.

What are the key properties of 2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide?

2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide has a molecular weight of 554.49 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-cyclopropyl-N-methyl-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 142448813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).