5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C26H22F4N6OS — CID 999629

IUPAC5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccc(F)cc5)c4C)cc3n2)s1
InChIInChI=1S/C26H22F4N6OS/c1-4-18-9-10-21(38-18)19-11-22(26(28,29)30)36-23(31-19)12-20(34-36)25(37)32-24-14(2)33-35(15(24)3)13-16-5-7-17(27)8-6-16/h5-12H,4,13H2,1-3H3,(H,32,37)
InChIKeyMWICLLVABKWPQB-UHFFFAOYSA-N
MW542.56 g/mol
LogP6.29
Rot. Bonds6

About 5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 999629) has the molecular formula C26H22F4N6OS and a molecular weight of 542.56 g/mol. Its IUPAC name is 5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID999629
Molecular FormulaC26H22F4N6OS
Molecular Weight542.56 g/mol
Exact Mass542.15
IUPAC Name5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccc(F)cc5)c4C)cc3n2)s1
InChIInChI=1S/C26H22F4N6OS/c1-4-18-9-10-21(38-18)19-11-22(26(28,29)30)36-23(31-19)12-20(34-36)25(37)32-24-14(2)33-35(15(24)3)13-16-5-7-17(27)8-6-16/h5-12H,4,13H2,1-3H3,(H,32,37)
InChIKeyMWICLLVABKWPQB-UHFFFAOYSA-N
XLogP6.29
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 999629) is 5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccc(F)cc5)c4C)cc3n2)s1.
What is the InChIKey of 5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MWICLLVABKWPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6OS/c1-4-18-9-10-21(38-18)19-11-22(26(28,29)30)36-23(31-19)12-20(34-36)25(37)32-24-14(2)33-35(15(24)3)13-16-5-7-17(27)8-6-16/h5-12H,4,13H2,1-3H3,(H,32,37).
What are the key properties of 5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 999629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).