5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile

C13H7ClF3N3O — CID 103595987

IUPAC5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile
SMILESCn1cc(-c2ncc(C(F)(F)F)cc2Cl)cc(C#N)c1=O
InChIInChI=1S/C13H7ClF3N3O/c1-20-6-8(2-7(4-18)12(20)21)11-10(14)3-9(5-19-11)13(15,16)17/h2-3,5-6H,1H3
InChIKeyPNENPPFCUMPSRW-UHFFFAOYSA-N
MW313.67 g/mol
LogP2.99
Rot. Bonds1

About 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile

5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 103595987) has the molecular formula C13H7ClF3N3O and a molecular weight of 313.67 g/mol. Its IUPAC name is 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile
PubChem CID103595987
Molecular FormulaC13H7ClF3N3O
Molecular Weight313.67 g/mol
Exact Mass313.02
IUPAC Name5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile
SMILESCn1cc(-c2ncc(C(F)(F)F)cc2Cl)cc(C#N)c1=O
InChIInChI=1S/C13H7ClF3N3O/c1-20-6-8(2-7(4-18)12(20)21)11-10(14)3-9(5-19-11)13(15,16)17/h2-3,5-6H,1H3
InChIKeyPNENPPFCUMPSRW-UHFFFAOYSA-N
XLogP2.99
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.67
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile (CID 103595987) is 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile is Cn1cc(-c2ncc(C(F)(F)F)cc2Cl)cc(C#N)c1=O.
What is the InChIKey of 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is PNENPPFCUMPSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N3O/c1-20-6-8(2-7(4-18)12(20)21)11-10(14)3-9(5-19-11)13(15,16)17/h2-3,5-6H,1H3.
What are the key properties of 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile?
5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 313.67 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 103595987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).