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

C19H19F3N4O4S — CID 135368111

IUPAC3-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]cyclobutan-1-ol
SMILESCCS(=O)(=O)c1cc(OC2CC(O)C2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C19H19F3N4O4S/c1-3-31(28,29)15-6-12(30-11-4-10(27)5-11)8-24-17(15)18-25-13-7-16(19(20,21)22)23-9-14(13)26(18)2/h6-11,27H,3-5H2,1-2H3
InChIKeyXEBCGXGVCJXXEN-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.74
Rot. Bonds5

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

3-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]cyclobutan-1-ol (PubChem CID 135368111) has the molecular formula C19H19F3N4O4S and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]cyclobutan-1-ol
PubChem CID135368111
Molecular FormulaC19H19F3N4O4S
Molecular Weight456.45 g/mol
Exact Mass456.11
IUPAC Name3-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]cyclobutan-1-ol
SMILESCCS(=O)(=O)c1cc(OC2CC(O)C2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C19H19F3N4O4S/c1-3-31(28,29)15-6-12(30-11-4-10(27)5-11)8-24-17(15)18-25-13-7-16(19(20,21)22)23-9-14(13)26(18)2/h6-11,27H,3-5H2,1-2H3
InChIKeyXEBCGXGVCJXXEN-UHFFFAOYSA-N
XLogP2.74
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]oxy]cyclobutan-1-ol?
The IUPAC name of 3-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]cyclobutan-1-ol (CID 135368111) is 3-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]cyclobutan-1-ol.
What is the SMILES notation for 3-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]cyclobutan-1-ol?
The canonical SMILES for 3-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]cyclobutan-1-ol is CCS(=O)(=O)c1cc(OC2CC(O)C2)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]oxy]cyclobutan-1-ol?
The InChIKey is XEBCGXGVCJXXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4S/c1-3-31(28,29)15-6-12(30-11-4-10(27)5-11)8-24-17(15)18-25-13-7-16(19(20,21)22)23-9-14(13)26(18)2/h6-11,27H,3-5H2,1-2H3.
What are the key properties of 3-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]cyclobutan-1-ol?
3-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]cyclobutan-1-ol has a molecular weight of 456.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 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]oxy]cyclobutan-1-ol is sourced from PubChem (CID 135368111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).