6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one

C17H15F3N4O2S — CID 134489932

IUPAC6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCn1c(=O)n(CC(=O)N2CC(F)C2)c2cc(-c3ccc(C(F)F)s3)cnc21
InChIInChI=1S/C17H15F3N4O2S/c1-22-16-11(24(17(22)26)8-14(25)23-6-10(18)7-23)4-9(5-21-16)12-2-3-13(27-12)15(19)20/h2-5,10,15H,6-8H2,1H3
InChIKeyZKOGXHYUMGTJAS-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.58
Rot. Bonds4

About 6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one

6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 134489932) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one
PubChem CID134489932
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCn1c(=O)n(CC(=O)N2CC(F)C2)c2cc(-c3ccc(C(F)F)s3)cnc21
InChIInChI=1S/C17H15F3N4O2S/c1-22-16-11(24(17(22)26)8-14(25)23-6-10(18)7-23)4-9(5-21-16)12-2-3-13(27-12)15(19)20/h2-5,10,15H,6-8H2,1H3
InChIKeyZKOGXHYUMGTJAS-UHFFFAOYSA-N
XLogP2.58
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one (CID 134489932) is 6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one is Cn1c(=O)n(CC(=O)N2CC(F)C2)c2cc(-c3ccc(C(F)F)s3)cnc21.
What is the InChIKey of 6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The InChIKey is ZKOGXHYUMGTJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-22-16-11(24(17(22)26)8-14(25)23-6-10(18)7-23)4-9(5-21-16)12-2-3-13(27-12)15(19)20/h2-5,10,15H,6-8H2,1H3.
What are the key properties of 6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one?
6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 396.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)thiophen-2-yl]-1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 134489932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).