2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile

C19H18F3N5OS — CID 142414421

IUPAC2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILESCCS(=O)c1cc(C(C)(C)C#N)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C19H18F3N5OS/c1-5-29(28)14-6-11(18(2,3)10-23)8-25-16(14)17-26-12-7-15(19(20,21)22)24-9-13(12)27(17)4/h6-9H,5H2,1-4H3
InChIKeyMPOIXWWIXXIRFE-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.98
Rot. Bonds4

About 2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile

2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile (PubChem CID 142414421) has the molecular formula C19H18F3N5OS and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
PubChem CID142414421
Molecular FormulaC19H18F3N5OS
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Name2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILESCCS(=O)c1cc(C(C)(C)C#N)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C19H18F3N5OS/c1-5-29(28)14-6-11(18(2,3)10-23)8-25-16(14)17-26-12-7-15(19(20,21)22)24-9-13(12)27(17)4/h6-9H,5H2,1-4H3
InChIKeyMPOIXWWIXXIRFE-UHFFFAOYSA-N
XLogP3.98
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile (CID 142414421) is 2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile is CCS(=O)c1cc(C(C)(C)C#N)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile?
The InChIKey is MPOIXWWIXXIRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5OS/c1-5-29(28)14-6-11(18(2,3)10-23)8-25-16(14)17-26-12-7-15(19(20,21)22)24-9-13(12)27(17)4/h6-9H,5H2,1-4H3.
What are the key properties of 2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile?
2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile has a molecular weight of 421.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 142414421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).