3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile

C32H24F3N7O — CID 118006443

IUPAC3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile
SMILESCn1cc(-c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(C#N)c2Cc2ccccc2)cn1
InChIInChI=1S/C32H24F3N7O/c1-41-19-37-17-29(41)31(43,23-9-11-28(38-16-23)32(33,34)35)22-8-10-27-24(13-22)26(14-36)25(12-20-6-4-3-5-7-20)30(40-27)21-15-39-42(2)18-21/h3-11,13,15-19,43H,12H2,1-2H3
InChIKeyZGIGWVFOAGZSSV-UHFFFAOYSA-N
MW579.59 g/mol
LogP5.53
Rot. Bonds6

About 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile

3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile (PubChem CID 118006443) has the molecular formula C32H24F3N7O and a molecular weight of 579.59 g/mol. Its IUPAC name is 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile
PubChem CID118006443
Molecular FormulaC32H24F3N7O
Molecular Weight579.59 g/mol
Exact Mass579.20
IUPAC Name3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile
SMILESCn1cc(-c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(C#N)c2Cc2ccccc2)cn1
InChIInChI=1S/C32H24F3N7O/c1-41-19-37-17-29(41)31(43,23-9-11-28(38-16-23)32(33,34)35)22-8-10-27-24(13-22)26(14-36)25(12-20-6-4-3-5-7-20)30(40-27)21-15-39-42(2)18-21/h3-11,13,15-19,43H,12H2,1-2H3
InChIKeyZGIGWVFOAGZSSV-UHFFFAOYSA-N
XLogP5.53
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[Hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile
CID 117870010
[4-Chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methanol
CID 74220611
[2-Chloro-4-(dimethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol
CID 86716113
(2,4-Dichloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol
CID 90101666
racemic (2-azetidin-1-yl-4-chloro-3-phenylquinolin-6-yl)(1-methyl-1H-imidazol-5-yl) [6-(trifluoromethyl)pyridin-3-yl]methanol
CID 117868449
(2,4-Dichloro-3-phenylquinolin-6-yl)(1-methyl-1H-imidazol-5-yl) [6-(trifluoromethyl) pyridin-3-yl]methanol
CID 117868534
6-[(4-Chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinoline-2,4-dicarbonitrile
CID 117869438
(2,4-Dichloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(3-methylimidazol-4-yl)methanol
CID 117869607
(2,4-Dichloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)pyridin-4-yl]methanol
CID 117869707
6-((1,2-Dimethyl-1H-imidazol-5-yl)(hydroxy)(1-methyl-1H-1,2,3-triazol-5-yl)methyl)-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinoline-4-carbonitrile
CID 73442863
6-[(2,6-Dimethylpyridin-3-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile
CID 117869378
1-(6-Phenylimidazo[1,2-b]pyridazin-3-yl)-1-(quinolin-6-yl)ethanol
CID 57691055

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile?
The IUPAC name of 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile (CID 118006443) is 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile.
What is the SMILES notation for 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile?
The canonical SMILES for 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile is Cn1cc(-c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(C#N)c2Cc2ccccc2)cn1.
What is the InChIKey of 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile?
The InChIKey is ZGIGWVFOAGZSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N7O/c1-41-19-37-17-29(41)31(43,23-9-11-28(38-16-23)32(33,34)35)22-8-10-27-24(13-22)26(14-36)25(12-20-6-4-3-5-7-20)30(40-27)21-15-39-42(2)18-21/h3-11,13,15-19,43H,12H2,1-2H3.
What are the key properties of 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile?
3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile has a molecular weight of 579.59 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carbonitrile is sourced from PubChem (CID 118006443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).