N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H20F3N5OS — CID 3451381

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3451381) has the molecular formula C25H20F3N5OS and a molecular weight of 495.53 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 3451381
• Molecular Formula: C25H20F3N5OS
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.13
• IUPAC Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CCC(C)C5)cc3n2)cc1
• InChI: InChI=1S/C25H20F3N5OS/c1-13-3-6-15(7-4-13)18-10-21(25(26,27)28)33-22(30-18)11-19(32-33)23(34)31-24-17(12-29)16-8-5-14(2)9-20(16)35-24/h3-4,6-7,10-11,14H,5,8-9H2,1-2H3,(H,31,34)
• InChIKey: UEIKTPTWYSVQFV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 83.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3451381) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CCC(C)C5)cc3n2)cc1.

What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is UEIKTPTWYSVQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5OS/c1-13-3-6-15(7-4-13)18-10-21(25(26,27)28)33-22(30-18)11-19(32-33)23(34)31-24-17(12-29)16-8-5-14(2)9-20(16)35-24/h3-4,6-7,10-11,14H,5,8-9H2,1-2H3,(H,31,34).

What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3451381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).