2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C21H16F5N5O3S — CID 130438524

About 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 130438524) has the molecular formula C21H16F5N5O3S and a molecular weight of 513.45 g/mol. Its IUPAC name is 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
• PubChem CID: 130438524
• Molecular Formula: C21H16F5N5O3S
• Molecular Weight: 513.45 g/mol
• Exact Mass: 513.09
• IUPAC Name: 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
• SMILES: CCS(=O)(=O)c1cc(-c2ncccc2OC(F)F)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
• InChI: InChI=1S/C21H16F5N5O3S/c1-3-35(32,33)15-7-11(17-14(34-20(22)23)5-4-6-27-17)9-29-18(15)19-30-12-8-16(21(24,25)26)28-10-13(12)31(19)2/h4-10,20H,3H2,1-2H3
• InChIKey: TWSRFBKYZJCZDH-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 99.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

The IUPAC name of 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 130438524) is 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(-c2ncccc2OC(F)F)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.

What is the InChIKey of 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

The InChIKey is TWSRFBKYZJCZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O3S/c1-3-35(32,33)15-7-11(17-14(34-20(22)23)5-4-6-27-17)9-29-18(15)19-30-12-8-16(21(24,25)26)28-10-13(12)31(19)2/h4-10,20H,3H2,1-2H3.

What are the key properties of 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 513.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 130438524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).