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

C24H20F3N5O3S — CID 90681060

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C(N)=O)CCCC5)c3n2)cc1
InChIInChI=1S/C24H20F3N5O3S/c1-35-13-8-6-12(7-9-13)16-10-18(24(25,26)27)32-21(30-16)15(11-29-32)22(34)31-23-19(20(28)33)14-4-2-3-5-17(14)36-23/h6-11H,2-5H2,1H3,(H2,28,33)(H,31,34)
InChIKeyBQYFLIRAOASSCL-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.72
Rot. Bonds5

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

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90681060) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90681060
Molecular FormulaC24H20F3N5O3S
Molecular Weight515.52 g/mol
Exact Mass515.12
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C(N)=O)CCCC5)c3n2)cc1
InChIInChI=1S/C24H20F3N5O3S/c1-35-13-8-6-12(7-9-13)16-10-18(24(25,26)27)32-21(30-16)15(11-29-32)22(34)31-23-19(20(28)33)14-4-2-3-5-17(14)36-23/h6-11H,2-5H2,1H3,(H2,28,33)(H,31,34)
InChIKeyBQYFLIRAOASSCL-UHFFFAOYSA-N
XLogP4.72
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90681060) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C(N)=O)CCCC5)c3n2)cc1.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BQYFLIRAOASSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-35-13-8-6-12(7-9-13)16-10-18(24(25,26)27)32-21(30-16)15(11-29-32)22(34)31-23-19(20(28)33)14-4-2-3-5-17(14)36-23/h6-11H,2-5H2,1H3,(H2,28,33)(H,31,34).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 515.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90681060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).