1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile

C20H17F3N4S — CID 146269029

IUPAC1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C2(C#N)CC2)ccc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C20H17F3N4S/c1-3-28-16-8-12(19(11-24)6-7-19)4-5-13(16)18-26-14-9-17(20(21,22)23)25-10-15(14)27(18)2/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyLGFNIUAWIQJRFO-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.32
Rot. Bonds4

About 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile

1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 146269029) has the molecular formula C20H17F3N4S and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID146269029
Molecular FormulaC20H17F3N4S
Molecular Weight402.45 g/mol
Exact Mass402.11
IUPAC Name1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C2(C#N)CC2)ccc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C20H17F3N4S/c1-3-28-16-8-12(19(11-24)6-7-19)4-5-13(16)18-26-14-9-17(20(21,22)23)25-10-15(14)27(18)2/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyLGFNIUAWIQJRFO-UHFFFAOYSA-N
XLogP5.32
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile (CID 146269029) is 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile is CCSc1cc(C2(C#N)CC2)ccc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is LGFNIUAWIQJRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4S/c1-3-28-16-8-12(19(11-24)6-7-19)4-5-13(16)18-26-14-9-17(20(21,22)23)25-10-15(14)27(18)2/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile?
1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 402.45 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 146269029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).