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

C23H26F2N2O2 — CID 53252350

IUPAC2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yl)ethyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(C(CC2CCOCC2)c2cc3cc(F)cnc3[nH]2)cc1F
InChIInChI=1S/C23H26F2N2O2/c1-23(2,28)19-4-3-15(11-20(19)25)18(9-14-5-7-29-8-6-14)21-12-16-10-17(24)13-26-22(16)27-21/h3-4,10-14,18,28H,5-9H2,1-2H3,(H,26,27)
InChIKeyFSJNPSTXUQLQEJ-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.02
Rot. Bonds5

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

2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yl)ethyl]phenyl]propan-2-ol (PubChem CID 53252350) has the molecular formula C23H26F2N2O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yl)ethyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yl)ethyl]phenyl]propan-2-ol
PubChem CID53252350
Molecular FormulaC23H26F2N2O2
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Name2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yl)ethyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(C(CC2CCOCC2)c2cc3cc(F)cnc3[nH]2)cc1F
InChIInChI=1S/C23H26F2N2O2/c1-23(2,28)19-4-3-15(11-20(19)25)18(9-14-5-7-29-8-6-14)21-12-16-10-17(24)13-26-22(16)27-21/h3-4,10-14,18,28H,5-9H2,1-2H3,(H,26,27)
InChIKeyFSJNPSTXUQLQEJ-UHFFFAOYSA-N
XLogP5.02
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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)-2-(oxan-4-yl)ethyl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yl)ethyl]phenyl]propan-2-ol (CID 53252350) is 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yl)ethyl]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)-2-(oxan-4-yl)ethyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yl)ethyl]phenyl]propan-2-ol is CC(C)(O)c1ccc(C(CC2CCOCC2)c2cc3cc(F)cnc3[nH]2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yl)ethyl]phenyl]propan-2-ol?
The InChIKey is FSJNPSTXUQLQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O2/c1-23(2,28)19-4-3-15(11-20(19)25)18(9-14-5-7-29-8-6-14)21-12-16-10-17(24)13-26-22(16)27-21/h3-4,10-14,18,28H,5-9H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yl)ethyl]phenyl]propan-2-ol?
2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yl)ethyl]phenyl]propan-2-ol has a molecular weight of 400.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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)-2-(oxan-4-yl)ethyl]phenyl]propan-2-ol is sourced from PubChem (CID 53252350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).