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

C33H25F3N6O — CID 118012450

IUPAC3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrrol-3-yl)quinoline-4-carbonitrile
SMILESCn1ccc(-c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(C#N)c2Cc2ccccc2)c1
InChIInChI=1S/C33H25F3N6O/c1-41-13-12-22(19-41)31-26(14-21-6-4-3-5-7-21)27(16-37)25-15-23(8-10-28(25)40-31)32(43,30-18-38-20-42(30)2)24-9-11-29(39-17-24)33(34,35)36/h3-13,15,17-20,43H,14H2,1-2H3
InChIKeyIYINHRVEKWQSAZ-UHFFFAOYSA-N
MW578.60 g/mol
LogP6.13
Rot. Bonds6

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

3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrrol-3-yl)quinoline-4-carbonitrile (PubChem CID 118012450) has the molecular formula C33H25F3N6O and a molecular weight of 578.60 g/mol. Its IUPAC name is 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrrol-3-yl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrrol-3-yl)quinoline-4-carbonitrile
PubChem CID118012450
Molecular FormulaC33H25F3N6O
Molecular Weight578.60 g/mol
Exact Mass578.20
IUPAC Name3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrrol-3-yl)quinoline-4-carbonitrile
SMILESCn1ccc(-c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(C#N)c2Cc2ccccc2)c1
InChIInChI=1S/C33H25F3N6O/c1-41-13-12-22(19-41)31-26(14-21-6-4-3-5-7-21)27(16-37)25-15-23(8-10-28(25)40-31)32(43,30-18-38-20-42(30)2)24-9-11-29(39-17-24)33(34,35)36/h3-13,15,17-20,43H,14H2,1-2H3
InChIKeyIYINHRVEKWQSAZ-UHFFFAOYSA-N
XLogP6.13
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrrol-3-yl)quinoline-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrrol-3-yl)quinoline-4-carbonitrile?
The IUPAC name of 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrrol-3-yl)quinoline-4-carbonitrile (CID 118012450) is 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrrol-3-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-methylpyrrol-3-yl)quinoline-4-carbonitrile?
The canonical SMILES for 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrrol-3-yl)quinoline-4-carbonitrile is Cn1ccc(-c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(C#N)c2Cc2ccccc2)c1.
What is the InChIKey of 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrrol-3-yl)quinoline-4-carbonitrile?
The InChIKey is IYINHRVEKWQSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N6O/c1-41-13-12-22(19-41)31-26(14-21-6-4-3-5-7-21)27(16-37)25-15-23(8-10-28(25)40-31)32(43,30-18-38-20-42(30)2)24-9-11-29(39-17-24)33(34,35)36/h3-13,15,17-20,43H,14H2,1-2H3.
What are the key properties of 3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrrol-3-yl)quinoline-4-carbonitrile?
3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylpyrrol-3-yl)quinoline-4-carbonitrile has a molecular weight of 578.60 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylpyrrol-3-yl)quinoline-4-carbonitrile is sourced from PubChem (CID 118012450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).