2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol

C21H17F2N3O3 — CID 58065968

IUPAC2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol
SMILESOCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C21H17F2N3O3/c22-16-3-4-17(29-7-6-27)19(23)18(16)20(28)15-11-26-21-14(15)8-13(10-25-21)12-2-1-5-24-9-12/h1-5,8-11,20,27-28H,6-7H2,(H,25,26)
InChIKeyMODSTEXVWVZVHE-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.36
Rot. Bonds6

About 2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol

2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol (PubChem CID 58065968) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol
PubChem CID58065968
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol
SMILESOCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C21H17F2N3O3/c22-16-3-4-17(29-7-6-27)19(23)18(16)20(28)15-11-26-21-14(15)8-13(10-25-21)12-2-1-5-24-9-12/h1-5,8-11,20,27-28H,6-7H2,(H,25,26)
InChIKeyMODSTEXVWVZVHE-UHFFFAOYSA-N
XLogP3.36
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 147586763
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CID 121225768
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CID 138393295
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CID 24801186
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CID 162651768
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CID 10789231
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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol?
The IUPAC name of 2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol (CID 58065968) is 2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol?
The canonical SMILES for 2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol is OCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.
What is the InChIKey of 2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol?
The InChIKey is MODSTEXVWVZVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c22-16-3-4-17(29-7-6-27)19(23)18(16)20(28)15-11-26-21-14(15)8-13(10-25-21)12-2-1-5-24-9-12/h1-5,8-11,20,27-28H,6-7H2,(H,25,26).
What are the key properties of 2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol?
2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol has a molecular weight of 397.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol is sourced from PubChem (CID 58065968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).