3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol

C25H19FN6O — CID 137112144

IUPAC3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol
SMILESCc1ncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)ccnc5[nH]4)c3c2)n1C
InChIInChI=1S/C25H19FN6O/c1-13-28-12-23(32(13)2)14-3-4-21-20(9-14)24(31-30-21)22-11-19-18(5-6-27-25(19)29-22)15-7-16(26)10-17(33)8-15/h3-12,33H,1-2H3,(H,27,29)(H,30,31)
InChIKeyAWYYMVVLWMJEPF-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.33
Rot. Bonds3

About 3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol

3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol (PubChem CID 137112144) has the molecular formula C25H19FN6O and a molecular weight of 438.47 g/mol. Its IUPAC name is 3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol
PubChem CID137112144
Molecular FormulaC25H19FN6O
Molecular Weight438.47 g/mol
Exact Mass438.16
IUPAC Name3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol
SMILESCc1ncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)ccnc5[nH]4)c3c2)n1C
InChIInChI=1S/C25H19FN6O/c1-13-28-12-23(32(13)2)14-3-4-21-20(9-14)24(31-30-21)22-11-19-18(5-6-27-25(19)29-22)15-7-16(26)10-17(33)8-15/h3-12,33H,1-2H3,(H,27,29)(H,30,31)
InChIKeyAWYYMVVLWMJEPF-UHFFFAOYSA-N
XLogP5.33
TPSA95.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol (CID 137112144) is 3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol is Cc1ncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)ccnc5[nH]4)c3c2)n1C.
What is the InChIKey of 3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
The InChIKey is AWYYMVVLWMJEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O/c1-13-28-12-23(32(13)2)14-3-4-21-20(9-14)24(31-30-21)22-11-19-18(5-6-27-25(19)29-22)15-7-16(26)10-17(33)8-15/h3-12,33H,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol has a molecular weight of 438.47 g/mol, XLogP of 5.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol is sourced from PubChem (CID 137112144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).