1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone

C26H17F3N4O — CID 159237556

IUPAC1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone
SMILESO=C(Cc1cc(Cc2ncccc2-c2ncnc3c2N=CC3)ccc1F)c1cc(F)cc(F)c1
InChIInChI=1S/C26H17F3N4O/c27-18-10-17(11-19(28)13-18)24(34)12-16-8-15(3-4-21(16)29)9-23-20(2-1-6-30-23)25-26-22(5-7-31-26)32-14-33-25/h1-4,6-8,10-11,13-14H,5,9,12H2
InChIKeyKTRFXPRYIOTJPG-UHFFFAOYSA-N
MW458.44 g/mol
LogP5.23
Rot. Bonds6

About 1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone

1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone (PubChem CID 159237556) has the molecular formula C26H17F3N4O and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone
PubChem CID159237556
Molecular FormulaC26H17F3N4O
Molecular Weight458.44 g/mol
Exact Mass458.14
IUPAC Name1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone
SMILESO=C(Cc1cc(Cc2ncccc2-c2ncnc3c2N=CC3)ccc1F)c1cc(F)cc(F)c1
InChIInChI=1S/C26H17F3N4O/c27-18-10-17(11-19(28)13-18)24(34)12-16-8-15(3-4-21(16)29)9-23-20(2-1-6-30-23)25-26-22(5-7-31-26)32-14-33-25/h1-4,6-8,10-11,13-14H,5,9,12H2
InChIKeyKTRFXPRYIOTJPG-UHFFFAOYSA-N
XLogP5.23
TPSA68.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone?
The IUPAC name of 1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone (CID 159237556) is 1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone?
The canonical SMILES for 1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone is O=C(Cc1cc(Cc2ncccc2-c2ncnc3c2N=CC3)ccc1F)c1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone?
The InChIKey is KTRFXPRYIOTJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O/c27-18-10-17(11-19(28)13-18)24(34)12-16-8-15(3-4-21(16)29)9-23-20(2-1-6-30-23)25-26-22(5-7-31-26)32-14-33-25/h1-4,6-8,10-11,13-14H,5,9,12H2.
What are the key properties of 1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone?
1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone has a molecular weight of 458.44 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone is sourced from PubChem (CID 159237556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).