3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

C22H14ClF3N6O — CID 134284170

IUPAC3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2ncc3cc(Cl)ccc3c2-c2cncnc2)c2cnccc2n1CC(F)(F)F
InChIInChI=1S/C22H14ClF3N6O/c23-15-1-2-16-13(5-15)8-30-17(20(16)14-6-28-12-29-7-14)10-31-19-9-27-4-3-18(19)32(21(31)33)11-22(24,25)26/h1-9,12H,10-11H2
InChIKeyCCGLDGAJJFCEOE-UHFFFAOYSA-N
MW470.84 g/mol
LogP4.47
Rot. Bonds4

About 3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 134284170) has the molecular formula C22H14ClF3N6O and a molecular weight of 470.84 g/mol. Its IUPAC name is 3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
PubChem CID134284170
Molecular FormulaC22H14ClF3N6O
Molecular Weight470.84 g/mol
Exact Mass470.09
IUPAC Name3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2ncc3cc(Cl)ccc3c2-c2cncnc2)c2cnccc2n1CC(F)(F)F
InChIInChI=1S/C22H14ClF3N6O/c23-15-1-2-16-13(5-15)8-30-17(20(16)14-6-28-12-29-7-14)10-31-19-9-27-4-3-18(19)32(21(31)33)11-22(24,25)26/h1-9,12H,10-11H2
InChIKeyCCGLDGAJJFCEOE-UHFFFAOYSA-N
XLogP4.47
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.84
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (CID 134284170) is 3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2ncc3cc(Cl)ccc3c2-c2cncnc2)c2cnccc2n1CC(F)(F)F.
What is the InChIKey of 3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is CCGLDGAJJFCEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N6O/c23-15-1-2-16-13(5-15)8-30-17(20(16)14-6-28-12-29-7-14)10-31-19-9-27-4-3-18(19)32(21(31)33)11-22(24,25)26/h1-9,12H,10-11H2.
What are the key properties of 3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 470.84 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 134284170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).