2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile

C16H11ClF3N5O2S — CID 135289901

IUPAC2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCS(=O)(=O)c1ccc(Cl)nc1-c1nc2cc(C(F)(F)F)nc(C#N)c2n1C
InChIInChI=1S/C16H11ClF3N5O2S/c1-3-28(26,27)10-4-5-12(17)24-13(10)15-23-8-6-11(16(18,19)20)22-9(7-21)14(8)25(15)2/h4-6H,3H2,1-2H3
InChIKeyYCMQITNXBMBVMF-UHFFFAOYSA-N
MW429.81 g/mol
LogP3.37
Rot. Bonds3

About 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile

2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 135289901) has the molecular formula C16H11ClF3N5O2S and a molecular weight of 429.81 g/mol. Its IUPAC name is 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID135289901
Molecular FormulaC16H11ClF3N5O2S
Molecular Weight429.81 g/mol
Exact Mass429.03
IUPAC Name2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCS(=O)(=O)c1ccc(Cl)nc1-c1nc2cc(C(F)(F)F)nc(C#N)c2n1C
InChIInChI=1S/C16H11ClF3N5O2S/c1-3-28(26,27)10-4-5-12(17)24-13(10)15-23-8-6-11(16(18,19)20)22-9(7-21)14(8)25(15)2/h4-6H,3H2,1-2H3
InChIKeyYCMQITNXBMBVMF-UHFFFAOYSA-N
XLogP3.37
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.81
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[6-[3,4-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-2-pyridinyl]-(methylamino)methanol
CID 155109224
2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile
CID 138631191
2-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-4-iodo-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 135289905
2-[6-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 158048184
2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile
CID 135235337
2-[6-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 122430733
6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid
CID 135333610
5-ethyl-2-(3-ethylsulfonyl-6-phenyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 140936434
2-[2-(5-chloro-2-pyridinyl)-5-ethylsulfonyl-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 135235428
2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 175833312
2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 130438487
2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile
CID 142414423

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile (CID 135289901) is 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile is CCS(=O)(=O)c1ccc(Cl)nc1-c1nc2cc(C(F)(F)F)nc(C#N)c2n1C.
What is the InChIKey of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is YCMQITNXBMBVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O2S/c1-3-28(26,27)10-4-5-12(17)24-13(10)15-23-8-6-11(16(18,19)20)22-9(7-21)14(8)25(15)2/h4-6H,3H2,1-2H3.
What are the key properties of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile?
2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 429.81 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 135289901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).