3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine

C22H14ClF2N3 — CID 25100744

IUPAC3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine
SMILESC=CC(=C(F)F)n1c(-c2ccncc2)c(-c2ccc(Cl)cc2)c2ncccc21
InChIInChI=1S/C22H14ClF2N3/c1-2-17(22(24)25)28-18-4-3-11-27-20(18)19(14-5-7-16(23)8-6-14)21(28)15-9-12-26-13-10-15/h2-13H,1H2
InChIKeyFTBLNSGBBKMFFQ-UHFFFAOYSA-N
MW393.82 g/mol
LogP6.67
Rot. Bonds4

About 3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine

3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine (PubChem CID 25100744) has the molecular formula C22H14ClF2N3 and a molecular weight of 393.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine
PubChem CID25100744
Molecular FormulaC22H14ClF2N3
Molecular Weight393.82 g/mol
Exact Mass393.08
IUPAC Name3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine
SMILESC=CC(=C(F)F)n1c(-c2ccncc2)c(-c2ccc(Cl)cc2)c2ncccc21
InChIInChI=1S/C22H14ClF2N3/c1-2-17(22(24)25)28-18-4-3-11-27-20(18)19(14-5-7-16(23)8-6-14)21(28)15-9-12-26-13-10-15/h2-13H,1H2
InChIKeyFTBLNSGBBKMFFQ-UHFFFAOYSA-N
XLogP6.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.82
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-ethenyl-3-(4-fluorophenyl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine
CID 25100450
3-[3-(4-fluorophenyl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridin-1-yl]propan-1-amine
CID 25101367
methyl 2-[3-(4-fluorophenyl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridin-1-yl]acetate
CID 25101812
3-(3-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine
CID 25101059
3-(4-fluorophenyl)-2-pyridin-4-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine
CID 11014525
3-(4-fluorophenyl)-2-pyridin-4-yl-1-(1-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine
CID 23647186
4-[2-[3-(4-fluorophenyl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridin-1-yl]ethyl]morpholine dichloride
CID 56946930
1-methyl-3-(3-methylphenyl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine
CID 25101369
3-(4-fluorophenyl)-1-hydroxy-2-pyridin-2-ylpyrrolo[3,2-b]pyridine
CID 90930401
4-[5-(4-chlorophenyl)-1,3-dimethylpyrazol-4-yl]pyridine
CID 22037545
(15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid
CID 175732167
8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
CID 167291023

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine?
The IUPAC name of 3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine (CID 25100744) is 3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine is C=CC(=C(F)F)n1c(-c2ccncc2)c(-c2ccc(Cl)cc2)c2ncccc21.
What is the InChIKey of 3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine?
The InChIKey is FTBLNSGBBKMFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N3/c1-2-17(22(24)25)28-18-4-3-11-27-20(18)19(14-5-7-16(23)8-6-14)21(28)15-9-12-26-13-10-15/h2-13H,1H2.
What are the key properties of 3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine?
3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine has a molecular weight of 393.82 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(1,1-difluorobuta-1,3-dien-2-yl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 25100744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).