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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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).