3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one

C25H26FN5O2 — CID 67078768

IUPAC3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(CC2(F)CCOCC2)c2cc(-c3cnc4[nH]ccc4c3)cnc2n1C1=CCCCC1
InChIInChI=1S/C25H26FN5O2/c26-25(7-10-33-11-8-25)16-30-21-13-19(18-12-17-6-9-27-22(17)28-14-18)15-29-23(21)31(24(30)32)20-4-2-1-3-5-20/h4,6,9,12-15H,1-3,5,7-8,10-11,16H2,(H,27,28)
InChIKeyGKMLIMNPDORCEK-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.67
Rot. Bonds4

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

3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one (PubChem CID 67078768) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one
PubChem CID67078768
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(CC2(F)CCOCC2)c2cc(-c3cnc4[nH]ccc4c3)cnc2n1C1=CCCCC1
InChIInChI=1S/C25H26FN5O2/c26-25(7-10-33-11-8-25)16-30-21-13-19(18-12-17-6-9-27-22(17)28-14-18)15-29-23(21)31(24(30)32)20-4-2-1-3-5-20/h4,6,9,12-15H,1-3,5,7-8,10-11,16H2,(H,27,28)
InChIKeyGKMLIMNPDORCEK-UHFFFAOYSA-N
XLogP4.67
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one (CID 67078768) is 3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one is O=c1n(CC2(F)CCOCC2)c2cc(-c3cnc4[nH]ccc4c3)cnc2n1C1=CCCCC1.
What is the InChIKey of 3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is GKMLIMNPDORCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c26-25(7-10-33-11-8-25)16-30-21-13-19(18-12-17-6-9-27-22(17)28-14-18)15-29-23(21)31(24(30)32)20-4-2-1-3-5-20/h4,6,9,12-15H,1-3,5,7-8,10-11,16H2,(H,27,28).
What are the key properties of 3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one?
3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 447.51 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 67078768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).