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

C21H20F3N5OS — CID 19466201

IUPAC5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(C)(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2n1
InChIInChI=1S/C21H20F3N5OS/c1-20(2,3)15-9-16(21(22,23)24)29-17(26-15)8-13(28-29)18(30)27-19-12(10-25)11-6-4-5-7-14(11)31-19/h8-9H,4-7H2,1-3H3,(H,27,30)
InChIKeyBIUYXKDMNCKIRN-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.11
Rot. Bonds2

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

5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19466201) has the molecular formula C21H20F3N5OS and a molecular weight of 447.49 g/mol. Its IUPAC name is 5-tert-butyl-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-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19466201
Molecular FormulaC21H20F3N5OS
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(C)(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2n1
InChIInChI=1S/C21H20F3N5OS/c1-20(2,3)15-9-16(21(22,23)24)29-17(26-15)8-13(28-29)18(30)27-19-12(10-25)11-6-4-5-7-14(11)31-19/h8-9H,4-7H2,1-3H3,(H,27,30)
InChIKeyBIUYXKDMNCKIRN-UHFFFAOYSA-N
XLogP5.11
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19466239
5-tert-butyl-N-(2,6-dichlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466188
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,5-thiadiazole-3-carboxamide
CID 167903436
propyl 2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19455789
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 71944738
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-1-methylpyrazole-3-carboxamide
CID 1105452
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1005159

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-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-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) is 5-tert-butyl-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-tert-butyl-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-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(C)(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2n1.
What is the InChIKey of 5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BIUYXKDMNCKIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5OS/c1-20(2,3)15-9-16(21(22,23)24)29-17(26-15)8-13(28-29)18(30)27-19-12(10-25)11-6-4-5-7-14(11)31-19/h8-9H,4-7H2,1-3H3,(H,27,30).
What are the key properties of 5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-tert-butyl-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 447.49 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-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 19466201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).