[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C31H23Cl2F3N6O — CID 86715672

IUPAC[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCc1cc(C(O)(c2ccc(C(F)(F)F)nc2)c2cncn2C)cc2c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)nc12
InChIInChI=1S/C31H23Cl2F3N6O/c1-18-12-21(30(43,26-16-37-17-41(26)2)20-6-9-25(38-15-20)31(34,35)36)14-23-27(32)24(29(33)40-28(18)23)13-19-4-7-22(8-5-19)42-11-3-10-39-42/h3-12,14-17,43H,13H2,1-2H3
InChIKeyYBUMHPUPOAOUJJ-UHFFFAOYSA-N
MW623.47 g/mol
LogP7.06
Rot. Bonds6

About [2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 86715672) has the molecular formula C31H23Cl2F3N6O and a molecular weight of 623.47 g/mol. Its IUPAC name is [2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID86715672
Molecular FormulaC31H23Cl2F3N6O
Molecular Weight623.47 g/mol
Exact Mass622.13
IUPAC Name[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCc1cc(C(O)(c2ccc(C(F)(F)F)nc2)c2cncn2C)cc2c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)nc12
InChIInChI=1S/C31H23Cl2F3N6O/c1-18-12-21(30(43,26-16-37-17-41(26)2)20-6-9-25(38-15-20)31(34,35)36)14-23-27(32)24(29(33)40-28(18)23)13-19-4-7-22(8-5-19)42-11-3-10-39-42/h3-12,14-17,43H,13H2,1-2H3
InChIKeyYBUMHPUPOAOUJJ-UHFFFAOYSA-N
XLogP7.06
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.47
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 86715672) is [2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cc1cc(C(O)(c2ccc(C(F)(F)F)nc2)c2cncn2C)cc2c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)nc12.
What is the InChIKey of [2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is YBUMHPUPOAOUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2F3N6O/c1-18-12-21(30(43,26-16-37-17-41(26)2)20-6-9-25(38-15-20)31(34,35)36)14-23-27(32)24(29(33)40-28(18)23)13-19-4-7-22(8-5-19)42-11-3-10-39-42/h3-12,14-17,43H,13H2,1-2H3.
What are the key properties of [2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 623.47 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 86715672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).