6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide

C16H13F2N3OS — CID 172605457

IUPAC6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide
SMILESCSc1c(NC(=O)c2ccc(C#N)nc2)cccc1C(C)(F)F
InChIInChI=1S/C16H13F2N3OS/c1-16(17,18)12-4-3-5-13(14(12)23-2)21-15(22)10-6-7-11(8-19)20-9-10/h3-7,9H,1-2H3,(H,21,22)
InChIKeyYEBAVFUIZPWOAH-UHFFFAOYSA-N
MW333.36 g/mol
LogP4.04
Rot. Bonds4

About 6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide

6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide (PubChem CID 172605457) has the molecular formula C16H13F2N3OS and a molecular weight of 333.36 g/mol. Its IUPAC name is 6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide
PubChem CID172605457
Molecular FormulaC16H13F2N3OS
Molecular Weight333.36 g/mol
Exact Mass333.07
IUPAC Name6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide
SMILESCSc1c(NC(=O)c2ccc(C#N)nc2)cccc1C(C)(F)F
InChIInChI=1S/C16H13F2N3OS/c1-16(17,18)12-4-3-5-13(14(12)23-2)21-15(22)10-6-7-11(8-19)20-9-10/h3-7,9H,1-2H3,(H,21,22)
InChIKeyYEBAVFUIZPWOAH-UHFFFAOYSA-N
XLogP4.04
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-cyanopyridine-3-carbonyl)amino]pyridine-2-sulfinic acid
CID 171501249
6-(methylamino)-N-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 62186448
6-bromo-N-(2-tert-butylphenyl)pyridine-3-carboxamide
CID 66463109
2-(2-cyanoanilino)-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109270003
2-(2-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide
CID 109268251
6-methoxy-N-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 84580545
N-(2-tert-butylphenyl)-4-cyanobenzamide
CID 7688668
6-[(2-cyano-3-fluorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 43580818
6-(3,3-dimethylbut-1-ynyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11544749
6-cyano-N-(3-fluoro-5-methylphenyl)sulfonylpyridine-3-carboxamide
CID 99630096
6-(benzylamino)-N-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109155532
6-[(2-cyano-3-methylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 107800327

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide?
The IUPAC name of 6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide (CID 172605457) is 6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide is CSc1c(NC(=O)c2ccc(C#N)nc2)cccc1C(C)(F)F.
What is the InChIKey of 6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide?
The InChIKey is YEBAVFUIZPWOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS/c1-16(17,18)12-4-3-5-13(14(12)23-2)21-15(22)10-6-7-11(8-19)20-9-10/h3-7,9H,1-2H3,(H,21,22).
What are the key properties of 6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide?
6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide has a molecular weight of 333.36 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[3-(1,1-difluoroethyl)-2-methylsulfanylphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 172605457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).