5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide

C23H16F6N4O3S2 — CID 87532685

IUPAC5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)NCC(F)(F)F)nn3-c3ncccc3C(F)(F)F)s2)c1
InChIInChI=1S/C23H16F6N4O3S2/c1-38(35,36)14-5-2-4-13(10-14)18-7-8-19(37-18)17-11-16(21(34)31-12-22(24,25)26)32-33(17)20-15(23(27,28)29)6-3-9-30-20/h2-11H,12H2,1H3,(H,31,34)
InChIKeyUQBVLTNIZHLLRX-UHFFFAOYSA-N
MW574.53 g/mol
LogP5.38
Rot. Bonds6

About 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide

5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide (PubChem CID 87532685) has the molecular formula C23H16F6N4O3S2 and a molecular weight of 574.53 g/mol. Its IUPAC name is 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
PubChem CID87532685
Molecular FormulaC23H16F6N4O3S2
Molecular Weight574.53 g/mol
Exact Mass574.06
IUPAC Name5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)NCC(F)(F)F)nn3-c3ncccc3C(F)(F)F)s2)c1
InChIInChI=1S/C23H16F6N4O3S2/c1-38(35,36)14-5-2-4-13(10-14)18-7-8-19(37-18)17-11-16(21(34)31-12-22(24,25)26)32-33(17)20-15(23(27,28)29)6-3-9-30-20/h2-11H,12H2,1H3,(H,31,34)
InChIKeyUQBVLTNIZHLLRX-UHFFFAOYSA-N
XLogP5.38
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide?
The IUPAC name of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide (CID 87532685) is 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)NCC(F)(F)F)nn3-c3ncccc3C(F)(F)F)s2)c1.
What is the InChIKey of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide?
The InChIKey is UQBVLTNIZHLLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N4O3S2/c1-38(35,36)14-5-2-4-13(10-14)18-7-8-19(37-18)17-11-16(21(34)31-12-22(24,25)26)32-33(17)20-15(23(27,28)29)6-3-9-30-20/h2-11H,12H2,1H3,(H,31,34).
What are the key properties of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide?
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide has a molecular weight of 574.53 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide is sourced from PubChem (CID 87532685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).