2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C12H7ClF3N3OS — CID 79875347

IUPAC2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESNC(=O)c1ccc(C(F)(F)F)nc1Sc1ccc(Cl)cn1
InChIInChI=1S/C12H7ClF3N3OS/c13-6-1-4-9(18-5-6)21-11-7(10(17)20)2-3-8(19-11)12(14,15)16/h1-5H,(H2,17,20)
InChIKeyIVODTVUBWMEWRB-UHFFFAOYSA-N
MW333.72 g/mol
LogP3.40
Rot. Bonds3

About 2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide

2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 79875347) has the molecular formula C12H7ClF3N3OS and a molecular weight of 333.72 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID79875347
Molecular FormulaC12H7ClF3N3OS
Molecular Weight333.72 g/mol
Exact Mass333.00
IUPAC Name2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESNC(=O)c1ccc(C(F)(F)F)nc1Sc1ccc(Cl)cn1
InChIInChI=1S/C12H7ClF3N3OS/c13-6-1-4-9(18-5-6)21-11-7(10(17)20)2-3-8(19-11)12(14,15)16/h1-5H,(H2,17,20)
InChIKeyIVODTVUBWMEWRB-UHFFFAOYSA-N
XLogP3.40
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.72
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 79875347) is 2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide is NC(=O)c1ccc(C(F)(F)F)nc1Sc1ccc(Cl)cn1.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is IVODTVUBWMEWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3OS/c13-6-1-4-9(18-5-6)21-11-7(10(17)20)2-3-8(19-11)12(14,15)16/h1-5H,(H2,17,20).
What are the key properties of 2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 333.72 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 79875347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).