4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

C26H17F2N3O2 — CID 142693984

IUPAC4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(OCc4ccccc4)c3F)c12
InChIInChI=1S/C26H17F2N3O2/c27-20-8-9-21(33-15-16-5-2-1-3-6-16)25(28)24(20)23-19(17-7-4-10-29-11-17)13-31-26-22(23)18(14-32)12-30-26/h1-14H,15H2,(H,30,31)
InChIKeyGLIWXXZVFQQKGE-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.96
Rot. Bonds6

About 4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 142693984) has the molecular formula C26H17F2N3O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is 4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
PubChem CID142693984
Molecular FormulaC26H17F2N3O2
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(OCc4ccccc4)c3F)c12
InChIInChI=1S/C26H17F2N3O2/c27-20-8-9-21(33-15-16-5-2-1-3-6-16)25(28)24(20)23-19(17-7-4-10-29-11-17)13-31-26-22(23)18(14-32)12-30-26/h1-14H,15H2,(H,30,31)
InChIKeyGLIWXXZVFQQKGE-UHFFFAOYSA-N
XLogP5.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-2-((2-((2-methoxy-4-(1-propylpiperidin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218600
4-fluoro-2-[(2-{[2-methoxy-4-(1-propylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218601
5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-6-phenylpyridine-2-carboxamide
CID 21081778
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]-methylene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 89463752
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901682
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901683
4-fluoro-2-[(2-{[2-(propan-2-yloxy)-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218599
5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
CID 71581423
Tnik-IN-3
CID 162641720
4-[[(3S,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162650738

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 142693984) is 4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde is O=Cc1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(OCc4ccccc4)c3F)c12.
What is the InChIKey of 4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is GLIWXXZVFQQKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N3O2/c27-20-8-9-21(33-15-16-5-2-1-3-6-16)25(28)24(20)23-19(17-7-4-10-29-11-17)13-31-26-22(23)18(14-32)12-30-26/h1-14H,15H2,(H,30,31).
What are the key properties of 4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 441.44 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 142693984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).