4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile

C30H22ClF3N6O2 — CID 74223946

IUPAC4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(Oc3ccc(C#N)cc3)c(Cl)c2c1
InChIInChI=1S/C30H22ClF3N6O2/c1-39-17-36-16-25(39)29(41,20-6-10-24(37-15-20)30(32,33)34)19-5-9-23-22(13-19)26(31)27(28(38-23)40-11-2-12-40)42-21-7-3-18(14-35)4-8-21/h3-10,13,15-17,41H,2,11-12H2,1H3
InChIKeyHGMJOSNOVDDGAZ-UHFFFAOYSA-N
MW590.99 g/mol
LogP6.19
Rot. Bonds6

About 4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile

4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile (PubChem CID 74223946) has the molecular formula C30H22ClF3N6O2 and a molecular weight of 590.99 g/mol. Its IUPAC name is 4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile
PubChem CID74223946
Molecular FormulaC30H22ClF3N6O2
Molecular Weight590.99 g/mol
Exact Mass590.14
IUPAC Name4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(Oc3ccc(C#N)cc3)c(Cl)c2c1
InChIInChI=1S/C30H22ClF3N6O2/c1-39-17-36-16-25(39)29(41,20-6-10-24(37-15-20)30(32,33)34)19-5-9-23-22(13-19)26(31)27(28(38-23)40-11-2-12-40)42-21-7-3-18(14-35)4-8-21/h3-10,13,15-17,41H,2,11-12H2,1H3
InChIKeyHGMJOSNOVDDGAZ-UHFFFAOYSA-N
XLogP6.19
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.99
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile 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 4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile?
The IUPAC name of 4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile (CID 74223946) is 4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile.
What is the SMILES notation for 4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile?
The canonical SMILES for 4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(Oc3ccc(C#N)cc3)c(Cl)c2c1.
What is the InChIKey of 4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile?
The InChIKey is HGMJOSNOVDDGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF3N6O2/c1-39-17-36-16-25(39)29(41,20-6-10-24(37-15-20)30(32,33)34)19-5-9-23-22(13-19)26(31)27(28(38-23)40-11-2-12-40)42-21-7-3-18(14-35)4-8-21/h3-10,13,15-17,41H,2,11-12H2,1H3.
What are the key properties of 4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile?
4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile has a molecular weight of 590.99 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azetidin-1-yl)-4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-3-yl]oxybenzonitrile is sourced from PubChem (CID 74223946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).