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

C19H16F6N4O3S — CID 121291610

IUPAC2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESC=CCOc1nc(C(F)(F)F)cc2nc(-c3ncc(C(F)(F)F)cc3S(=O)(=O)CC)n(C)c12
InChIInChI=1S/C19H16F6N4O3S/c1-4-6-32-17-15-11(8-13(28-17)19(23,24)25)27-16(29(15)3)14-12(33(30,31)5-2)7-10(9-26-14)18(20,21)22/h4,7-9H,1,5-6H2,2-3H3
InChIKeyGWAORRKOGNVVQO-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.43
Rot. Bonds6

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

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 121291610) has the molecular formula C19H16F6N4O3S and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID121291610
Molecular FormulaC19H16F6N4O3S
Molecular Weight494.42 g/mol
Exact Mass494.08
IUPAC Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESC=CCOc1nc(C(F)(F)F)cc2nc(-c3ncc(C(F)(F)F)cc3S(=O)(=O)CC)n(C)c12
InChIInChI=1S/C19H16F6N4O3S/c1-4-6-32-17-15-11(8-13(28-17)19(23,24)25)27-16(29(15)3)14-12(33(30,31)5-2)7-10(9-26-14)18(20,21)22/h4,7-9H,1,5-6H2,2-3H3
InChIKeyGWAORRKOGNVVQO-UHFFFAOYSA-N
XLogP4.43
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 121291610) is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine is C=CCOc1nc(C(F)(F)F)cc2nc(-c3ncc(C(F)(F)F)cc3S(=O)(=O)CC)n(C)c12.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is GWAORRKOGNVVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N4O3S/c1-4-6-32-17-15-11(8-13(28-17)19(23,24)25)27-16(29(15)3)14-12(33(30,31)5-2)7-10(9-26-14)18(20,21)22/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 494.42 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 121291610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).