3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile

C24H16F4N6O2 — CID 56847642

IUPAC3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1-c1cc(C(F)(F)F)nn1C)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C24H16F4N6O2/c1-32-19-11-30-16-8-20(36-3)14(18-9-21(24(26,27)28)31-33(18)2)7-13(16)22(19)34(23(32)35)17-5-4-12(10-29)6-15(17)25/h4-9,11H,1-3H3
InChIKeyBCRVOMFFRIVPIT-UHFFFAOYSA-N
MW496.42 g/mol
LogP4.32
Rot. Bonds3

About 3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile

3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile (PubChem CID 56847642) has the molecular formula C24H16F4N6O2 and a molecular weight of 496.42 g/mol. Its IUPAC name is 3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
PubChem CID56847642
Molecular FormulaC24H16F4N6O2
Molecular Weight496.42 g/mol
Exact Mass496.13
IUPAC Name3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1-c1cc(C(F)(F)F)nn1C)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C24H16F4N6O2/c1-32-19-11-30-16-8-20(36-3)14(18-9-21(24(26,27)28)31-33(18)2)7-13(16)22(19)34(23(32)35)17-5-4-12(10-29)6-15(17)25/h4-9,11H,1-3H3
InChIKeyBCRVOMFFRIVPIT-UHFFFAOYSA-N
XLogP4.32
TPSA90.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

DNA-PK-IN-11
CID 56847587
M-4076
CID 122599280
3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile
CID 56846720
3-Fluoro-4-[7-methoxy-3-methyl-8-(2-methylpyrazol-3-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
CID 56847640
3-Fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile
CID 56847644
US10457677, Example 114
CID 122589327
US10457677, Example 129
CID 122589331
US10457677, Example 33
CID 122589364
US10457677, Example 145
CID 122589371
US10457677, Example 119
CID 122589374
US10457677, Example 36
CID 122589382
US10457677, Example 146
CID 122589392

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile (CID 56847642) is 3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c2cc1-c1cc(C(F)(F)F)nn1C)n(-c1ccc(C#N)cc1F)c(=O)n3C.
What is the InChIKey of 3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?
The InChIKey is BCRVOMFFRIVPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N6O2/c1-32-19-11-30-16-8-20(36-3)14(18-9-21(24(26,27)28)31-33(18)2)7-13(16)22(19)34(23(32)35)17-5-4-12(10-29)6-15(17)25/h4-9,11H,1-3H3.
What are the key properties of 3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?
3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile has a molecular weight of 496.42 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[7-methoxy-3-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56847642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).