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

C21H16F3N5O3S — CID 130438556

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 Name: 3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile
• PubChem CID: 130438556
• Molecular Formula: C21H16F3N5O3S
• Molecular Weight: 475.45 g/mol
• Exact Mass: 475.09
• IUPAC Name: 3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-5-methylfuran-2-carbonitrile
• SMILES: CCS(=O)(=O)c1cc(-c2cc(C)oc2C#N)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
• InChI: 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
• InChIKey: ZXDKXRSNSRGYDU-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 114.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.45
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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).