1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one

C17H15F3N4O2S — CID 134493575

IUPAC1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one
SMILESCn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3ccc(C(F)(F)F)s3)cnc21
InChIInChI=1S/C17H15F3N4O2S/c1-22-15-11(24(16(22)26)9-14(25)23-5-2-6-23)7-10(8-21-15)12-3-4-13(27-12)17(18,19)20/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyVBYDZMQKWHOANY-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.71
Rot. Bonds3

About 1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one

1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one (PubChem CID 134493575) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one
PubChem CID134493575
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one
SMILESCn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3ccc(C(F)(F)F)s3)cnc21
InChIInChI=1S/C17H15F3N4O2S/c1-22-15-11(24(16(22)26)9-14(25)23-5-2-6-23)7-10(8-21-15)12-3-4-13(27-12)17(18,19)20/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyVBYDZMQKWHOANY-UHFFFAOYSA-N
XLogP2.71
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one (CID 134493575) is 1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one is Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3ccc(C(F)(F)F)s3)cnc21.
What is the InChIKey of 1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one?
The InChIKey is VBYDZMQKWHOANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-22-15-11(24(16(22)26)9-14(25)23-5-2-6-23)7-10(8-21-15)12-3-4-13(27-12)17(18,19)20/h3-4,7-8H,2,5-6,9H2,1H3.
What are the key properties of 1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one?
1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 396.39 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-1-yl)-2-oxoethyl]-3-methyl-6-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 134493575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).