3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile

C21H16F3N5O3S — CID 130438556

IUPAC3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile
SMILESCCS(=O)(=O)c1cc(-c2cc(C)oc2C#N)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C21H16F3N5O3S/c1-4-33(30,31)17-6-12(13-5-11(2)32-16(13)8-25)9-27-19(17)20-28-14-7-18(21(22,23)24)26-10-15(14)29(20)3/h5-7,9-10H,4H2,1-3H3
InChIKeyZXDKXRSNSRGYDU-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.28
Rot. Bonds4

About 3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile

3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile (PubChem CID 130438556) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is 3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile.

Molecular Properties

Compound Name3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile
PubChem CID130438556
Molecular FormulaC21H16F3N5O3S
Molecular Weight475.45 g/mol
Exact Mass475.09
IUPAC Name3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile
SMILESCCS(=O)(=O)c1cc(-c2cc(C)oc2C#N)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C21H16F3N5O3S/c1-4-33(30,31)17-6-12(13-5-11(2)32-16(13)8-25)9-27-19(17)20-28-14-7-18(21(22,23)24)26-10-15(14)29(20)3/h5-7,9-10H,4H2,1-3H3
InChIKeyZXDKXRSNSRGYDU-UHFFFAOYSA-N
XLogP4.28
TPSA114.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile?
The IUPAC name of 3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile (CID 130438556) is 3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile.
What is the SMILES notation for 3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile?
The canonical SMILES for 3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile is CCS(=O)(=O)c1cc(-c2cc(C)oc2C#N)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile?
The InChIKey is ZXDKXRSNSRGYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c1-4-33(30,31)17-6-12(13-5-11(2)32-16(13)8-25)9-27-19(17)20-28-14-7-18(21(22,23)24)26-10-15(14)29(20)3/h5-7,9-10H,4H2,1-3H3.
What are the key properties of 3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile?
3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile has a molecular weight of 475.45 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile is sourced from PubChem (CID 130438556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).