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

C31H24ClF3N6O2 — CID 74223018

IUPAC4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCCC3)c(Oc3ccc(C#N)cc3)c(Cl)c2c1
InChIInChI=1S/C31H24ClF3N6O2/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/h4-11,14,16-18,42H,2-3,12-13H2,1H3
InChIKeyXTJBVBCWFGLULK-UHFFFAOYSA-N
MW605.02 g/mol
LogP6.58
Rot. Bonds6

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

4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile (PubChem CID 74223018) has the molecular formula C31H24ClF3N6O2 and a molecular weight of 605.02 g/mol. Its IUPAC name is 4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile
PubChem CID74223018
Molecular FormulaC31H24ClF3N6O2
Molecular Weight605.02 g/mol
Exact Mass604.16
IUPAC Name4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCCC3)c(Oc3ccc(C#N)cc3)c(Cl)c2c1
InChIInChI=1S/C31H24ClF3N6O2/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/h4-11,14,16-18,42H,2-3,12-13H2,1H3
InChIKeyXTJBVBCWFGLULK-UHFFFAOYSA-N
XLogP6.58
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.02
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-ylquinolin-3-yl]oxybenzonitrile?
The IUPAC name of 4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile (CID 74223018) is 4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile.
What is the SMILES notation for 4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile?
The canonical SMILES for 4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCCC3)c(Oc3ccc(C#N)cc3)c(Cl)c2c1.
What is the InChIKey of 4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile?
The InChIKey is XTJBVBCWFGLULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF3N6O2/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/h4-11,14,16-18,42H,2-3,12-13H2,1H3.
What are the key properties of 4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile?
4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile has a molecular weight of 605.02 g/mol, XLogP of 6.58, 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-ylquinolin-3-yl]oxybenzonitrile is sourced from PubChem (CID 74223018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).