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

C30H21Cl2F3N6O — CID 74221463

IUPAC[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C30H21Cl2F3N6O/c1-40-17-36-16-26(40)29(42,20-6-10-25(37-15-20)30(33,34)35)19-5-9-24-22(14-19)27(31)23(28(32)39-24)13-18-3-7-21(8-4-18)41-12-2-11-38-41/h2-12,14-17,42H,13H2,1H3
InChIKeyRNGIRHRQNXVNGK-UHFFFAOYSA-N
MW609.44 g/mol
LogP6.75
Rot. Bonds6

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

[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 74221463) has the molecular formula C30H21Cl2F3N6O and a molecular weight of 609.44 g/mol. Its IUPAC name is [2,4-dichloro-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-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID74221463
Molecular FormulaC30H21Cl2F3N6O
Molecular Weight609.44 g/mol
Exact Mass608.11
IUPAC Name[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C30H21Cl2F3N6O/c1-40-17-36-16-26(40)29(42,20-6-10-25(37-15-20)30(33,34)35)19-5-9-24-22(14-19)27(31)23(28(32)39-24)13-18-3-7-21(8-4-18)41-12-2-11-38-41/h2-12,14-17,42H,13H2,1H3
InChIKeyRNGIRHRQNXVNGK-UHFFFAOYSA-N
XLogP6.75
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.44
LogP ≤ 56.75
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-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-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 74221463) is [2,4-dichloro-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-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-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1.
What is the InChIKey of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is RNGIRHRQNXVNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2F3N6O/c1-40-17-36-16-26(40)29(42,20-6-10-25(37-15-20)30(33,34)35)19-5-9-24-22(14-19)27(31)23(28(32)39-24)13-18-3-7-21(8-4-18)41-12-2-11-38-41/h2-12,14-17,42H,13H2,1H3.
What are the key properties of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 609.44 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 74221463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).