6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile

C31H28F3N5O2 — CID 118012506

IUPAC6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C)n3C)c3cnc(C)n3C)cc2c(C#N)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28F3N5O2/c1-18-9-12-27(38(18)3)30(40,28-17-36-19(2)39(28)4)21-10-11-26-23(15-21)25(16-35)24(29(37-26)41-5)14-20-7-6-8-22(13-20)31(32,33)34/h6-13,15,17,40H,14H2,1-5H3
InChIKeyHFTCZIDQZDJCRK-UHFFFAOYSA-N
MW559.59 g/mol
LogP5.70
Rot. Bonds6

About 6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile

6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile (PubChem CID 118012506) has the molecular formula C31H28F3N5O2 and a molecular weight of 559.59 g/mol. Its IUPAC name is 6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
PubChem CID118012506
Molecular FormulaC31H28F3N5O2
Molecular Weight559.59 g/mol
Exact Mass559.22
IUPAC Name6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C)n3C)c3cnc(C)n3C)cc2c(C#N)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28F3N5O2/c1-18-9-12-27(38(18)3)30(40,28-17-36-19(2)39(28)4)21-10-11-26-23(15-21)25(16-35)24(29(37-26)41-5)14-20-7-6-8-22(13-20)31(32,33)34/h6-13,15,17,40H,14H2,1-5H3
InChIKeyHFTCZIDQZDJCRK-UHFFFAOYSA-N
XLogP5.70
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
The IUPAC name of 6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile (CID 118012506) is 6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile.
What is the SMILES notation for 6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
The canonical SMILES for 6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile is COc1nc2ccc(C(O)(c3ccc(C)n3C)c3cnc(C)n3C)cc2c(C#N)c1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
The InChIKey is HFTCZIDQZDJCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O2/c1-18-9-12-27(38(18)3)30(40,28-17-36-19(2)39(28)4)21-10-11-26-23(15-21)25(16-35)24(29(37-26)41-5)14-20-7-6-8-22(13-20)31(32,33)34/h6-13,15,17,40H,14H2,1-5H3.
What are the key properties of 6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile has a molecular weight of 559.59 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile is sourced from PubChem (CID 118012506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).