3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile

C27H16FN5O — CID 56592262

IUPAC3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile
SMILESCOc1cc2ncc3[nH]nc(-c4ccc(C#N)cc4F)c3c2cc1-c1cnc2ccccc2c1
InChIInChI=1S/C27H16FN5O/c1-34-25-11-23-20(10-19(25)17-9-16-4-2-3-5-22(16)30-13-17)26-24(14-31-23)32-33-27(26)18-7-6-15(12-29)8-21(18)28/h2-11,13-14H,1H3,(H,32,33)
InChIKeyUPUKYBVPEYVXIW-UHFFFAOYSA-N
MW445.46 g/mol
LogP6.01
Rot. Bonds3

About 3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile

3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile (PubChem CID 56592262) has the molecular formula C27H16FN5O and a molecular weight of 445.46 g/mol. Its IUPAC name is 3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile
PubChem CID56592262
Molecular FormulaC27H16FN5O
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile
SMILESCOc1cc2ncc3[nH]nc(-c4ccc(C#N)cc4F)c3c2cc1-c1cnc2ccccc2c1
InChIInChI=1S/C27H16FN5O/c1-34-25-11-23-20(10-19(25)17-9-16-4-2-3-5-22(16)30-13-17)26-24(14-31-23)32-33-27(26)18-7-6-15(12-29)8-21(18)28/h2-11,13-14H,1H3,(H,32,33)
InChIKeyUPUKYBVPEYVXIW-UHFFFAOYSA-N
XLogP6.01
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile with MolForge

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Related Compounds

DNA-PK-IN-11
CID 56847587
US10435405, Example 43
CID 134327883
4-[8-[[3-(Aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
CID 56591535
4-[[1-(4-Cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxymethyl]pyridine-2-carbonitrile
CID 56591634
4-(3-Ethyl-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl)-3-fluorobenzonitrile
CID 56592003
4-(7,8-Dimethoxy-3-propylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile
CID 56592005
4-(7,8-Dimethoxy-3-propan-2-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile
CID 56592006
4-(7,8-Dimethoxy-3-prop-2-enylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile
CID 56592088
1-(4-Cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinoline-3-carbonitrile
CID 56592090
4-[8-[Difluoro(phenyl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
CID 56592698
4-[7-Methoxy-3-methyl-8-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
CID 56592861
3-Fluoro-4-[7-methoxy-3-methyl-8-(2-methylpyrazol-3-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
CID 56847640

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile (CID 56592262) is 3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile is COc1cc2ncc3[nH]nc(-c4ccc(C#N)cc4F)c3c2cc1-c1cnc2ccccc2c1.
What is the InChIKey of 3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile?
The InChIKey is UPUKYBVPEYVXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16FN5O/c1-34-25-11-23-20(10-19(25)17-9-16-4-2-3-5-22(16)30-13-17)26-24(14-31-23)32-33-27(26)18-7-6-15(12-29)8-21(18)28/h2-11,13-14H,1H3,(H,32,33).
What are the key properties of 3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile?
3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile has a molecular weight of 445.46 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(7-methoxy-8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile is sourced from PubChem (CID 56592262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).