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

C23H15BrF3N5OS — CID 3123063

IUPAC5-(4-bromophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESN#Cc1c(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)sc2c1CCCC2
InChIInChI=1S/C23H15BrF3N5OS/c24-13-7-5-12(6-8-13)16-9-19(23(25,26)27)32-20(29-16)10-17(31-32)21(33)30-22-15(11-28)14-3-1-2-4-18(14)34-22/h5-10H,1-4H2,(H,30,33)
InChIKeyPKPXKBGUFNWZPE-UHFFFAOYSA-N
MW546.37 g/mol
LogP6.24
Rot. Bonds3

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

5-(4-bromophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3123063) has the molecular formula C23H15BrF3N5OS and a molecular weight of 546.37 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3123063
Molecular FormulaC23H15BrF3N5OS
Molecular Weight546.37 g/mol
Exact Mass545.01
IUPAC Name5-(4-bromophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESN#Cc1c(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)sc2c1CCCC2
InChIInChI=1S/C23H15BrF3N5OS/c24-13-7-5-12(6-8-13)16-9-19(23(25,26)27)32-20(29-16)10-17(31-32)21(33)30-22-15(11-28)14-3-1-2-4-18(14)34-22/h5-10H,1-4H2,(H,30,33)
InChIKeyPKPXKBGUFNWZPE-UHFFFAOYSA-N
XLogP6.24
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.37
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3123063) is 5-(4-bromophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is N#Cc1c(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)sc2c1CCCC2.
What is the InChIKey of 5-(4-bromophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is PKPXKBGUFNWZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF3N5OS/c24-13-7-5-12(6-8-13)16-9-19(23(25,26)27)32-20(29-16)10-17(31-32)21(33)30-22-15(11-28)14-3-1-2-4-18(14)34-22/h5-10H,1-4H2,(H,30,33).
What are the key properties of 5-(4-bromophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-bromophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 546.37 g/mol, XLogP of 6.24, 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-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3123063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).