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

C23H21F3N4O4S2 — CID 118656836

IUPAC2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1ccc(-c2cnc(-c3nc4cc(C(F)(F)F)ncc4n3C)c(S(=O)(=O)CC)c2)cc1
InChIInChI=1S/C23H21F3N4O4S2/c1-4-35(31,32)16-8-6-14(7-9-16)15-10-19(36(33,34)5-2)21(28-12-15)22-29-17-11-20(23(24,25)26)27-13-18(17)30(22)3/h6-13H,4-5H2,1-3H3
InChIKeyMULDDGOTEHETOQ-UHFFFAOYSA-N
MW538.57 g/mol
LogP4.30
Rot. Bonds6

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

2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 118656836) has the molecular formula C23H21F3N4O4S2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID118656836
Molecular FormulaC23H21F3N4O4S2
Molecular Weight538.57 g/mol
Exact Mass538.10
IUPAC Name2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1ccc(-c2cnc(-c3nc4cc(C(F)(F)F)ncc4n3C)c(S(=O)(=O)CC)c2)cc1
InChIInChI=1S/C23H21F3N4O4S2/c1-4-35(31,32)16-8-6-14(7-9-16)15-10-19(36(33,34)5-2)21(28-12-15)22-29-17-11-20(23(24,25)26)27-13-18(17)30(22)3/h6-13H,4-5H2,1-3H3
InChIKeyMULDDGOTEHETOQ-UHFFFAOYSA-N
XLogP4.30
TPSA111.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 118656836) is 2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1ccc(-c2cnc(-c3nc4cc(C(F)(F)F)ncc4n3C)c(S(=O)(=O)CC)c2)cc1.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is MULDDGOTEHETOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4S2/c1-4-35(31,32)16-8-6-14(7-9-16)15-10-19(36(33,34)5-2)21(28-12-15)22-29-17-11-20(23(24,25)26)27-13-18(17)30(22)3/h6-13H,4-5H2,1-3H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 538.57 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 118656836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).