2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile

C20H18F5N5O2S — CID 155690521

IUPAC2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILESCCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1-c1cc2ncn(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C20H18F5N5O2S/c1-4-33(31,32)16-5-12(18(2,3)9-26)7-28-17(16)14-6-13-15(8-27-14)30(11-29-13)10-19(21,22)20(23,24)25/h5-8,11H,4,10H2,1-3H3
InChIKeyXQQUZMIPAOZVSV-UHFFFAOYSA-N
MW487.45 g/mol
LogP4.29
Rot. Bonds6

About 2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile

2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile (PubChem CID 155690521) has the molecular formula C20H18F5N5O2S and a molecular weight of 487.45 g/mol. Its IUPAC name is 2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
PubChem CID155690521
Molecular FormulaC20H18F5N5O2S
Molecular Weight487.45 g/mol
Exact Mass487.11
IUPAC Name2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILESCCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1-c1cc2ncn(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C20H18F5N5O2S/c1-4-33(31,32)16-5-12(18(2,3)9-26)7-28-17(16)14-6-13-15(8-27-14)30(11-29-13)10-19(21,22)20(23,24)25/h5-8,11H,4,10H2,1-3H3
InChIKeyXQQUZMIPAOZVSV-UHFFFAOYSA-N
XLogP4.29
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 156573245
2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 156895221
5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
CID 155102344
2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 138472892
5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
CID 155102053
3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline
CID 169121824
2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile
CID 142414423
6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one
CID 157038122
5-cyclopropyl-3-ethylsulfonyl-2-[5-methyl-1-(2,2,3,3,3-pentafluoropropyl)imidazol-4-yl]pyridine
CID 161370943
5-ethylsulfonyl-N-methyl-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]pyridin-2-amine
CID 155102337
1-[5-ethylsulfonyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 156895196
2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 142414421

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile (CID 155690521) is 2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile is CCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1-c1cc2ncn(CC(F)(F)C(F)(F)F)c2cn1.
What is the InChIKey of 2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?
The InChIKey is XQQUZMIPAOZVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O2S/c1-4-33(31,32)16-5-12(18(2,3)9-26)7-28-17(16)14-6-13-15(8-27-14)30(11-29-13)10-19(21,22)20(23,24)25/h5-8,11H,4,10H2,1-3H3.
What are the key properties of 2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?
2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile has a molecular weight of 487.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 155690521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).