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

C23H15F4N5OS — CID 1046580

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESN#Cc1c(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)sc2c1CCCC2
InChIInChI=1S/C23H15F4N5OS/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)
InChIKeyZKCOOHULDFZGBA-UHFFFAOYSA-N
MW485.47 g/mol
LogP5.62
Rot. Bonds3

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1046580) has the molecular formula C23H15F4N5OS and a molecular weight of 485.47 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1046580
Molecular FormulaC23H15F4N5OS
Molecular Weight485.47 g/mol
Exact Mass485.09
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESN#Cc1c(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)sc2c1CCCC2
InChIInChI=1S/C23H15F4N5OS/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)
InChIKeyZKCOOHULDFZGBA-UHFFFAOYSA-N
XLogP5.62
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466201
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1103649
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 7032714
propan-2-yl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122968
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459871
5-(4-fluorophenyl)-N-(2-hydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451686
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
5-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2237195
5-(4-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453461
N-[4-(difluoromethoxy)-2-methylphenyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453446
5-(4-fluorophenyl)-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3122949
N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1220775

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1046580) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is N#Cc1c(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZKCOOHULDFZGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N5OS/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 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1046580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).