1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea

C19H21F3N6O5S2 — CID 134410428

About 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea

1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea (PubChem CID 134410428) has the molecular formula C19H21F3N6O5S2 and a molecular weight of 534.54 g/mol. Its IUPAC name is 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea.

Molecular Properties

• Compound Name: 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea
• PubChem CID: 134410428
• Molecular Formula: C19H21F3N6O5S2
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.10
• IUPAC Name: 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea
• SMILES: CCS(=O)(=O)c1ccc(NC(=O)NCCS(C)(=O)=O)nc1-c1nc2cc(C(F)(F)F)ncc2n1C
• InChI: InChI=1S/C19H21F3N6O5S2/c1-4-35(32,33)13-5-6-15(27-18(29)23-7-8-34(3,30)31)26-16(13)17-25-11-9-14(19(20,21)22)24-10-12(11)28(17)2/h5-6,9-10H,4,7-8H2,1-3H3,(H2,23,26,27,29)
• InChIKey: HKMHDDQHFVVQQE-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 153.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea?

The IUPAC name of 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea (CID 134410428) is 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea.

What is the SMILES notation for 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea?

The canonical SMILES for 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea is CCS(=O)(=O)c1ccc(NC(=O)NCCS(C)(=O)=O)nc1-c1nc2cc(C(F)(F)F)ncc2n1C.

What is the InChIKey of 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea?

The InChIKey is HKMHDDQHFVVQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O5S2/c1-4-35(32,33)13-5-6-15(27-18(29)23-7-8-34(3,30)31)26-16(13)17-25-11-9-14(19(20,21)22)24-10-12(11)28(17)2/h5-6,9-10H,4,7-8H2,1-3H3,(H2,23,26,27,29).

What are the key properties of 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea?

1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea has a molecular weight of 534.54 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyridinyl]-3-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 134410428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).