3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile

C27H17F2N5O — CID 159843294

IUPAC3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)Cc2ccc(F)c(Cc3ncccc3-c3ncnc4c3N=CC4)c2F)c1
InChIInChI=1S/C27H17F2N5O/c28-21-7-6-18(12-24(35)17-4-1-3-16(11-17)14-30)25(29)20(21)13-23-19(5-2-9-31-23)26-27-22(8-10-32-27)33-15-34-26/h1-7,9-11,15H,8,12-13H2
InChIKeyNOYRQHBDERGSPR-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.96
Rot. Bonds6

About 3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile

3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile (PubChem CID 159843294) has the molecular formula C27H17F2N5O and a molecular weight of 465.46 g/mol. Its IUPAC name is 3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile
PubChem CID159843294
Molecular FormulaC27H17F2N5O
Molecular Weight465.46 g/mol
Exact Mass465.14
IUPAC Name3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)Cc2ccc(F)c(Cc3ncccc3-c3ncnc4c3N=CC4)c2F)c1
InChIInChI=1S/C27H17F2N5O/c28-21-7-6-18(12-24(35)17-4-1-3-16(11-17)14-30)25(29)20(21)13-23-19(5-2-9-31-23)26-27-22(8-10-32-27)33-15-34-26/h1-7,9-11,15H,8,12-13H2
InChIKeyNOYRQHBDERGSPR-UHFFFAOYSA-N
XLogP4.96
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 159495385
N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide
CID 159557011
2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;2,2,2-trifluoroacetaldehyde;hydrate
CID 158224543
lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane
CID 158889794
2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile
CID 162260380
3-(3-aminopropanoyl)benzonitrile
CID 117277123
3-cyano-N-[5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 47036921
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-cyano-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 122275220
3-cyano-N-(2,3,5,6-tetrafluorophenyl)benzamide
CID 103600288
3-(3-bromopropanoyl)benzonitrile
CID 91338411
3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile
CID 160867795

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile?
The IUPAC name of 3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile (CID 159843294) is 3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile.
What is the SMILES notation for 3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile?
The canonical SMILES for 3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile is N#Cc1cccc(C(=O)Cc2ccc(F)c(Cc3ncccc3-c3ncnc4c3N=CC4)c2F)c1.
What is the InChIKey of 3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile?
The InChIKey is NOYRQHBDERGSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F2N5O/c28-21-7-6-18(12-24(35)17-4-1-3-16(11-17)14-30)25(29)20(21)13-23-19(5-2-9-31-23)26-27-22(8-10-32-27)33-15-34-26/h1-7,9-11,15H,8,12-13H2.
What are the key properties of 3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile?
3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile has a molecular weight of 465.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile is sourced from PubChem (CID 159843294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).