4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile

C26H18F2N4O2 — CID 56592698

IUPAC4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OC(F)(F)c1ccccc1
InChIInChI=1S/C26H18F2N4O2/c1-32-21-15-30-20-13-22(33-2)23(34-26(27,28)18-6-4-3-5-7-18)12-19(20)24(21)25(31-32)17-10-8-16(14-29)9-11-17/h3-13,15H,1-2H3
InChIKeyJCDIRIGIOVPXLM-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.80
Rot. Bonds5

About 4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile

4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile (PubChem CID 56592698) has the molecular formula C26H18F2N4O2 and a molecular weight of 456.45 g/mol. Its IUPAC name is 4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
PubChem CID56592698
Molecular FormulaC26H18F2N4O2
Molecular Weight456.45 g/mol
Exact Mass456.14
IUPAC Name4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OC(F)(F)c1ccccc1
InChIInChI=1S/C26H18F2N4O2/c1-32-21-15-30-20-13-22(33-2)23(34-26(27,28)18-6-4-3-5-7-18)12-19(20)24(21)25(31-32)17-10-8-16(14-29)9-11-17/h3-13,15H,1-2H3
InChIKeyJCDIRIGIOVPXLM-UHFFFAOYSA-N
XLogP5.80
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile (CID 56592698) is 4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OC(F)(F)c1ccccc1.
What is the InChIKey of 4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The InChIKey is JCDIRIGIOVPXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O2/c1-32-21-15-30-20-13-22(33-2)23(34-26(27,28)18-6-4-3-5-7-18)12-19(20)24(21)25(31-32)17-10-8-16(14-29)9-11-17/h3-13,15H,1-2H3.
What are the key properties of 4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile has a molecular weight of 456.45 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56592698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).