4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile

C31H26ClF3N6O2 — CID 162571555

About 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile

4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile (PubChem CID 162571555) has the molecular formula C31H26ClF3N6O2 and a molecular weight of 607.04 g/mol. Its IUPAC name is 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile
• PubChem CID: 162571555
• Molecular Formula: C31H26ClF3N6O2
• Molecular Weight: 607.04 g/mol
• Exact Mass: 606.18
• IUPAC Name: 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile
• SMILES: Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)C1C=c2c(Cl)c(Oc3ccc(C#N)cc3)c(N3CCCC3)nc2=CC1
• InChI: InChI=1S/C31H26ClF3N6O2/c1-40-18-37-17-26(40)30(42,21-7-11-25(38-16-21)31(33,34)35)20-6-10-24-23(14-20)27(32)28(29(39-24)41-12-2-3-13-41)43-22-8-4-19(15-36)5-9-22/h4-5,7-11,14,16-18,20,42H,2-3,6,12-13H2,1H3
• InChIKey: GKHNPHROCIFXJW-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 100.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.04
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile?

The IUPAC name of 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile (CID 162571555) is 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile.

What is the SMILES notation for 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile?

The canonical SMILES for 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)C1C=c2c(Cl)c(Oc3ccc(C#N)cc3)c(N3CCCC3)nc2=CC1.

What is the InChIKey of 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile?

The InChIKey is GKHNPHROCIFXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N6O2/c1-40-18-37-17-26(40)30(42,21-7-11-25(38-16-21)31(33,34)35)20-6-10-24-23(14-20)27(32)28(29(39-24)41-12-2-3-13-41)43-22-8-4-19(15-36)5-9-22/h4-5,7-11,14,16-18,20,42H,2-3,6,12-13H2,1H3.

What are the key properties of 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile?

4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile has a molecular weight of 607.04 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile is sourced from PubChem (CID 162571555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).