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

C27H22BrClF3N5OS — CID 3123098

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

5-(4-bromophenyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3123098) has the molecular formula C27H22BrClF3N5OS and a molecular weight of 636.93 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 3123098
• Molecular Formula: C27H22BrClF3N5OS
• Molecular Weight: 636.93 g/mol
• Exact Mass: 635.04
• IUPAC Name: 5-(4-bromophenyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)c3nn4c(C(F)(F)F)cc(-c5ccc(Br)cc5)nc4c3Cl)c2C#N)C1
• InChI: InChI=1S/C27H22BrClF3N5OS/c1-26(2,3)14-6-9-16-17(12-33)25(39-19(16)10-14)35-24(38)22-21(29)23-34-18(13-4-7-15(28)8-5-13)11-20(27(30,31)32)37(23)36-22/h4-5,7-8,11,14H,6,9-10H2,1-3H3,(H,35,38)
• InChIKey: BYSPWCQRKAHEDH-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 83.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.93
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(4-bromophenyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3123098) is 5-(4-bromophenyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for 5-(4-bromophenyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3nn4c(C(F)(F)F)cc(-c5ccc(Br)cc5)nc4c3Cl)c2C#N)C1.

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

The InChIKey is BYSPWCQRKAHEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClF3N5OS/c1-26(2,3)14-6-9-16-17(12-33)25(39-19(16)10-14)35-24(38)22-21(29)23-34-18(13-4-7-15(28)8-5-13)11-20(27(30,31)32)37(23)36-22/h4-5,7-8,11,14H,6,9-10H2,1-3H3,(H,35,38).

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

5-(4-bromophenyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 636.93 g/mol, XLogP of 8.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3123098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).