2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol

C21H24F2N2O — CID 58305263

IUPAC2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol
SMILESCC(C)CC(c1ccc(C(C)(C)O)c(F)c1)c1cc2cc(F)cnc2[nH]1
InChIInChI=1S/C21H24F2N2O/c1-12(2)7-16(13-5-6-17(18(23)9-13)21(3,4)26)19-10-14-8-15(22)11-24-20(14)25-19/h5-6,8-12,16,26H,7H2,1-4H3,(H,24,25)
InChIKeyVSEWHMBHPYSTNN-UHFFFAOYSA-N
MW358.43 g/mol
LogP5.25
Rot. Bonds5

About 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol

2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol (PubChem CID 58305263) has the molecular formula C21H24F2N2O and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol
PubChem CID58305263
Molecular FormulaC21H24F2N2O
Molecular Weight358.43 g/mol
Exact Mass358.19
IUPAC Name2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol
SMILESCC(C)CC(c1ccc(C(C)(C)O)c(F)c1)c1cc2cc(F)cnc2[nH]1
InChIInChI=1S/C21H24F2N2O/c1-12(2)7-16(13-5-6-17(18(23)9-13)21(3,4)26)19-10-14-8-15(22)11-24-20(14)25-19/h5-6,8-12,16,26H,7H2,1-4H3,(H,24,25)
InChIKeyVSEWHMBHPYSTNN-UHFFFAOYSA-N
XLogP5.25
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol (CID 58305263) is 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol is CC(C)CC(c1ccc(C(C)(C)O)c(F)c1)c1cc2cc(F)cnc2[nH]1.
What is the InChIKey of 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol?
The InChIKey is VSEWHMBHPYSTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O/c1-12(2)7-16(13-5-6-17(18(23)9-13)21(3,4)26)19-10-14-8-15(22)11-24-20(14)25-19/h5-6,8-12,16,26H,7H2,1-4H3,(H,24,25).
What are the key properties of 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol?
2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol has a molecular weight of 358.43 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol is sourced from PubChem (CID 58305263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).