4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine

C27H23FN2O2 — CID 163955495

IUPAC4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESC#Cc1cc(-c2c(F)cnc3[nH]c(-c4ccc(C)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H23FN2O2/c1-3-18-14-20(8-9-25(18)32-21-10-12-31-13-11-21)26-22-15-24(19-6-4-17(2)5-7-19)30-27(22)29-16-23(26)28/h1,4-9,14-16,21H,10-13H2,2H3,(H,29,30)
InChIKeySCZGGIHGTOWGFF-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.88
Rot. Bonds4

About 4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine

4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 163955495) has the molecular formula C27H23FN2O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID163955495
Molecular FormulaC27H23FN2O2
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Name4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESC#Cc1cc(-c2c(F)cnc3[nH]c(-c4ccc(C)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H23FN2O2/c1-3-18-14-20(8-9-25(18)32-21-10-12-31-13-11-21)26-22-15-24(19-6-4-17(2)5-7-19)30-27(22)29-16-23(26)28/h1,4-9,14-16,21H,10-13H2,2H3,(H,29,30)
InChIKeySCZGGIHGTOWGFF-UHFFFAOYSA-N
XLogP5.88
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 161485582
N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine
CID 163679720
5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537675
5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile
CID 138576557
5-[2-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537430
benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973187
5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973288
5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537627
2-(oxan-4-yloxy)-5-[2-[4-(5-propoxypent-1-en-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 163604825
2-(oxan-4-yloxy)-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 118537365
5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
CID 118537451
benzenethiol;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973141

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 163955495) is 4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine is C#Cc1cc(-c2c(F)cnc3[nH]c(-c4ccc(C)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is SCZGGIHGTOWGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O2/c1-3-18-14-20(8-9-25(18)32-21-10-12-31-13-11-21)26-22-15-24(19-6-4-17(2)5-7-19)30-27(22)29-16-23(26)28/h1,4-9,14-16,21H,10-13H2,2H3,(H,29,30).
What are the key properties of 4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine?
4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 426.49 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 163955495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).