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

C24H18F3N5OS — CID 3122973

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)c2C#N)C1
InChIInChI=1S/C24H18F3N5OS/c1-13-7-8-15-16(12-28)23(34-19(15)9-13)30-22(33)18-11-21-29-17(14-5-3-2-4-6-14)10-20(24(25,26)27)32(21)31-18/h2-6,10-11,13H,7-9H2,1H3,(H,30,33)
InChIKeyLBGRJEKIBROUCP-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.73
Rot. Bonds3

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3122973) has the molecular formula C24H18F3N5OS and a molecular weight of 481.50 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3122973
Molecular FormulaC24H18F3N5OS
Molecular Weight481.50 g/mol
Exact Mass481.12
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)c2C#N)C1
InChIInChI=1S/C24H18F3N5OS/c1-13-7-8-15-16(12-28)23(34-19(15)9-13)30-22(33)18-11-21-29-17(14-5-3-2-4-6-14)10-20(24(25,26)27)32(21)31-18/h2-6,10-11,13H,7-9H2,1H3,(H,30,33)
InChIKeyLBGRJEKIBROUCP-UHFFFAOYSA-N
XLogP5.73
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-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-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3122973) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-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-phenyl-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-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CC1CCc2c(sc(NC(=O)c3cc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LBGRJEKIBROUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5OS/c1-13-7-8-15-16(12-28)23(34-19(15)9-13)30-22(33)18-11-21-29-17(14-5-3-2-4-6-14)10-20(24(25,26)27)32(21)31-18/h2-6,10-11,13H,7-9H2,1H3,(H,30,33).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 5.73, 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-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3122973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).