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

C27H17F5N4O — CID 149485864

IUPAC2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cc(Cc2ncccc2-c2ncnc3c2N=CC3)ccc1F)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C27H17F5N4O/c28-20-5-3-15(10-16(20)12-24(37)19-13-17(27(30,31)32)4-6-21(19)29)11-23-18(2-1-8-33-23)25-26-22(7-9-34-26)35-14-36-25/h1-6,8-10,13-14H,7,11-12H2
InChIKeyZEDTWHDLLCESFF-UHFFFAOYSA-N
MW508.45 g/mol
LogP6.11
Rot. Bonds6

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

2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 149485864) has the molecular formula C27H17F5N4O and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
PubChem CID149485864
Molecular FormulaC27H17F5N4O
Molecular Weight508.45 g/mol
Exact Mass508.13
IUPAC Name2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cc(Cc2ncccc2-c2ncnc3c2N=CC3)ccc1F)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C27H17F5N4O/c28-20-5-3-15(10-16(20)12-24(37)19-13-17(27(30,31)32)4-6-21(19)29)11-23-18(2-1-8-33-23)25-26-22(7-9-34-26)35-14-36-25/h1-6,8-10,13-14H,7,11-12H2
InChIKeyZEDTWHDLLCESFF-UHFFFAOYSA-N
XLogP6.11
TPSA68.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
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Type II inhibitor, 2
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[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](3-fluorophenyl)methanone
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3-amino-N-[4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]pyridin-3-yl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
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N-(3,5-bis(trifluoromethyl) phenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A8)
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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone (CID 149485864) is 2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cc(Cc2ncccc2-c2ncnc3c2N=CC3)ccc1F)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZEDTWHDLLCESFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F5N4O/c28-20-5-3-15(10-16(20)12-24(37)19-13-17(27(30,31)32)4-6-21(19)29)11-23-18(2-1-8-33-23)25-26-22(7-9-34-26)35-14-36-25/h1-6,8-10,13-14H,7,11-12H2.
What are the key properties of 2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone?
2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 508.45 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 149485864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).