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

C28H18FN5O — CID 66632910

IUPAC3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4F)nn3C)c2cc1-c1cnc2ccccc2c1
InChIInChI=1S/C28H18FN5O/c1-34-25-15-32-24-12-26(35-2)20(18-10-17-5-3-4-6-23(17)31-14-18)11-21(24)27(25)28(33-34)19-8-7-16(13-30)9-22(19)29/h3-12,14-15H,1-2H3
InChIKeyCREGPMVOCLDQMA-UHFFFAOYSA-N
MW459.48 g/mol
LogP6.02
Rot. Bonds3

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

3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile (PubChem CID 66632910) has the molecular formula C28H18FN5O and a molecular weight of 459.48 g/mol. Its IUPAC name is 3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile
PubChem CID66632910
Molecular FormulaC28H18FN5O
Molecular Weight459.48 g/mol
Exact Mass459.15
IUPAC Name3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4F)nn3C)c2cc1-c1cnc2ccccc2c1
InChIInChI=1S/C28H18FN5O/c1-34-25-15-32-24-12-26(35-2)20(18-10-17-5-3-4-6-23(17)31-14-18)11-21(24)27(25)28(33-34)19-8-7-16(13-30)9-22(19)29/h3-12,14-15H,1-2H3
InChIKeyCREGPMVOCLDQMA-UHFFFAOYSA-N
XLogP6.02
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile (CID 66632910) is 3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile is COc1cc2ncc3c(c(-c4ccc(C#N)cc4F)nn3C)c2cc1-c1cnc2ccccc2c1.
What is the InChIKey of 3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile?
The InChIKey is CREGPMVOCLDQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FN5O/c1-34-25-15-32-24-12-26(35-2)20(18-10-17-5-3-4-6-23(17)31-14-18)11-21(24)27(25)28(33-34)19-8-7-16(13-30)9-22(19)29/h3-12,14-15H,1-2H3.
What are the key properties of 3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile?
3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile has a molecular weight of 459.48 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile is sourced from PubChem (CID 66632910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).