3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile

C19H15ClFN3O — CID 163389269

IUPAC3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESN#Cc1ccc2c(-c3ccc(Cl)c(F)c3)cn(C3CCOCC3)c2n1
InChIInChI=1S/C19H15ClFN3O/c20-17-4-1-12(9-18(17)21)16-11-24(14-5-7-25-8-6-14)19-15(16)3-2-13(10-22)23-19/h1-4,9,11,14H,5-8H2
InChIKeyABAPLXCDLPNWHK-UHFFFAOYSA-N
MW355.80 g/mol
LogP4.72
Rot. Bonds2

About 3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile

3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile (PubChem CID 163389269) has the molecular formula C19H15ClFN3O and a molecular weight of 355.80 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile
PubChem CID163389269
Molecular FormulaC19H15ClFN3O
Molecular Weight355.80 g/mol
Exact Mass355.09
IUPAC Name3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESN#Cc1ccc2c(-c3ccc(Cl)c(F)c3)cn(C3CCOCC3)c2n1
InChIInChI=1S/C19H15ClFN3O/c20-17-4-1-12(9-18(17)21)16-11-24(14-5-7-25-8-6-14)19-15(16)3-2-13(10-22)23-19/h1-4,9,11,14H,5-8H2
InChIKeyABAPLXCDLPNWHK-UHFFFAOYSA-N
XLogP4.72
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile (CID 163389269) is 3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile is N#Cc1ccc2c(-c3ccc(Cl)c(F)c3)cn(C3CCOCC3)c2n1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile?
The InChIKey is ABAPLXCDLPNWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O/c20-17-4-1-12(9-18(17)21)16-11-24(14-5-7-25-8-6-14)19-15(16)3-2-13(10-22)23-19/h1-4,9,11,14H,5-8H2.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile?
3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile has a molecular weight of 355.80 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile is sourced from PubChem (CID 163389269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).