N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide

C27H19FN6O — CID 159557011

IUPACN-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide
SMILESN#CCc1cccc(NC(=O)c2ccc(F)c(Cc3ncccc3-c3ncnc4c3N=CC4)c2)c1
InChIInChI=1S/C27H19FN6O/c28-22-7-6-18(27(35)34-20-4-1-3-17(13-20)8-10-29)14-19(22)15-24-21(5-2-11-30-24)25-26-23(9-12-31-26)32-16-33-25/h1-7,11-14,16H,8-9,15H2,(H,34,35)
InChIKeyMGCVWHBIDOJHNJ-UHFFFAOYSA-N
MW462.49 g/mol
LogP4.85
Rot. Bonds6

About N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide

N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide (PubChem CID 159557011) has the molecular formula C27H19FN6O and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide.

Molecular Properties

Compound NameN-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide
PubChem CID159557011
Molecular FormulaC27H19FN6O
Molecular Weight462.49 g/mol
Exact Mass462.16
IUPAC NameN-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide
SMILESN#CCc1cccc(NC(=O)c2ccc(F)c(Cc3ncccc3-c3ncnc4c3N=CC4)c2)c1
InChIInChI=1S/C27H19FN6O/c28-22-7-6-18(27(35)34-20-4-1-3-17(13-20)8-10-29)14-19(22)15-24-21(5-2-11-30-24)25-26-23(9-12-31-26)32-16-33-25/h1-7,11-14,16H,8-9,15H2,(H,34,35)
InChIKeyMGCVWHBIDOJHNJ-UHFFFAOYSA-N
XLogP4.85
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile
CID 159843294
2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile
CID 161140079
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
4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid
CID 84589175
4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58396685
4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396198
N-[3-(chloromethyl)phenyl]-3,4-difluorobenzamide
CID 114293187
N-[3-(aminomethyl)phenyl]-3-bromo-4-fluorobenzamide
CID 103804951
3-(cyanomethyl)-N-(3,5-dimethylphenyl)benzamide
CID 82179559
N-(3-bromo-4-fluorophenyl)quinoline-6-carboxamide
CID 115661425
2-chloro-N-[3-(cyanomethyl)phenyl]acetamide
CID 130624468
3-(cyanomethyl)-N-[6-[[3-(cyanomethyl)benzoyl]-methylamino]-3-pyridinyl]benzamide
CID 75390221

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide?
The IUPAC name of N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide (CID 159557011) is N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide.
What is the SMILES notation for N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide?
The canonical SMILES for N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide is N#CCc1cccc(NC(=O)c2ccc(F)c(Cc3ncccc3-c3ncnc4c3N=CC4)c2)c1.
What is the InChIKey of N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide?
The InChIKey is MGCVWHBIDOJHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN6O/c28-22-7-6-18(27(35)34-20-4-1-3-17(13-20)8-10-29)14-19(22)15-24-21(5-2-11-30-24)25-26-23(9-12-31-26)32-16-33-25/h1-7,11-14,16H,8-9,15H2,(H,34,35).
What are the key properties of N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide?
N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide has a molecular weight of 462.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide is sourced from PubChem (CID 159557011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).