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

C21H13ClF3N5OS2 — CID 1356591

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

3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1356591) has the molecular formula C21H13ClF3N5OS2 and a molecular weight of 507.95 g/mol. Its IUPAC name is 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1356591
• Molecular Formula: C21H13ClF3N5OS2
• Molecular Weight: 507.95 g/mol
• Exact Mass: 507.02
• IUPAC Name: 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: N#Cc1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)sc2c1CCCC2
• InChI: InChI=1S/C21H13ClF3N5OS2/c22-16-17(19(31)28-20-11(9-26)10-4-1-2-5-13(10)33-20)29-30-15(21(23,24)25)8-12(27-18(16)30)14-6-3-7-32-14/h3,6-8H,1-2,4-5H2,(H,28,31)
• InChIKey: LZGUCCWQDOHAIL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 83.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.95
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1356591) is 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is N#Cc1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)sc2c1CCCC2.

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

The InChIKey is LZGUCCWQDOHAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5OS2/c22-16-17(19(31)28-20-11(9-26)10-4-1-2-5-13(10)33-20)29-30-15(21(23,24)25)8-12(27-18(16)30)14-6-3-7-32-14/h3,6-8H,1-2,4-5H2,(H,28,31).

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

3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 507.95 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1356591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).