3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide

C17H12F4N4OS — CID 10524777

IUPAC3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide
SMILESCSc1cc(C(F)(F)F)nn1-c1ccc(NC(=O)c2ccncc2F)cc1
InChIInChI=1S/C17H12F4N4OS/c1-27-15-8-14(17(19,20)21)24-25(15)11-4-2-10(3-5-11)23-16(26)12-6-7-22-9-13(12)18/h2-9H,1H3,(H,23,26)
InChIKeyWMISWMZORYUVPP-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.40
Rot. Bonds4

About 3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide

3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide (PubChem CID 10524777) has the molecular formula C17H12F4N4OS and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide
PubChem CID10524777
Molecular FormulaC17H12F4N4OS
Molecular Weight396.37 g/mol
Exact Mass396.07
IUPAC Name3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide
SMILESCSc1cc(C(F)(F)F)nn1-c1ccc(NC(=O)c2ccncc2F)cc1
InChIInChI=1S/C17H12F4N4OS/c1-27-15-8-14(17(19,20)21)24-25(15)11-4-2-10(3-5-11)23-16(26)12-6-7-22-9-13(12)18/h2-9H,1H3,(H,23,26)
InChIKeyWMISWMZORYUVPP-UHFFFAOYSA-N
XLogP4.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide (CID 10524777) is 3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide is CSc1cc(C(F)(F)F)nn1-c1ccc(NC(=O)c2ccncc2F)cc1.
What is the InChIKey of 3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The InChIKey is WMISWMZORYUVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4OS/c1-27-15-8-14(17(19,20)21)24-25(15)11-4-2-10(3-5-11)23-16(26)12-6-7-22-9-13(12)18/h2-9H,1H3,(H,23,26).
What are the key properties of 3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 10524777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).