6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one

C19H22BrF2N3O — CID 67078239

IUPAC6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(CC2CCC(F)(F)CC2)c2cc(Br)cnc2n1C1=CCCCC1
InChIInChI=1S/C19H22BrF2N3O/c20-14-10-16-17(23-11-14)25(15-4-2-1-3-5-15)18(26)24(16)12-13-6-8-19(21,22)9-7-13/h4,10-11,13H,1-3,5-9,12H2
InChIKeyOMBLWPCQHYMUCG-UHFFFAOYSA-N
MW426.31 g/mol
LogP5.20
Rot. Bonds3

About 6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one

6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one (PubChem CID 67078239) has the molecular formula C19H22BrF2N3O and a molecular weight of 426.31 g/mol. Its IUPAC name is 6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one
PubChem CID67078239
Molecular FormulaC19H22BrF2N3O
Molecular Weight426.31 g/mol
Exact Mass425.09
IUPAC Name6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(CC2CCC(F)(F)CC2)c2cc(Br)cnc2n1C1=CCCCC1
InChIInChI=1S/C19H22BrF2N3O/c20-14-10-16-17(23-11-14)25(15-4-2-1-3-5-15)18(26)24(16)12-13-6-8-19(21,22)9-7-13/h4,10-11,13H,1-3,5-9,12H2
InChIKeyOMBLWPCQHYMUCG-UHFFFAOYSA-N
XLogP5.20
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.31
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one (CID 67078239) is 6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one is O=c1n(CC2CCC(F)(F)CC2)c2cc(Br)cnc2n1C1=CCCCC1.
What is the InChIKey of 6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one?
The InChIKey is OMBLWPCQHYMUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrF2N3O/c20-14-10-16-17(23-11-14)25(15-4-2-1-3-5-15)18(26)24(16)12-13-6-8-19(21,22)9-7-13/h4,10-11,13H,1-3,5-9,12H2.
What are the key properties of 6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one?
6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 426.31 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(cyclohexen-1-yl)-1-[(4,4-difluorocyclohexyl)methyl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 67078239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).