[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol

C31H21Cl2FN4O — CID 74220811

IUPAC[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)(c1cccc(F)c1)c1ccc2nc(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C31H21Cl2FN4O/c32-29-26-18-22(31(39,23-5-2-13-35-19-23)21-4-1-6-24(34)17-21)9-12-28(26)37-30(33)27(29)16-20-7-10-25(11-8-20)38-15-3-14-36-38/h1-15,17-19,39H,16H2
InChIKeyAQZPGYVCTUUSQF-UHFFFAOYSA-N
MW555.44 g/mol
LogP7.14
Rot. Bonds6

About [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol

[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol (PubChem CID 74220811) has the molecular formula C31H21Cl2FN4O and a molecular weight of 555.44 g/mol. Its IUPAC name is [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol
PubChem CID74220811
Molecular FormulaC31H21Cl2FN4O
Molecular Weight555.44 g/mol
Exact Mass554.11
IUPAC Name[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)(c1cccc(F)c1)c1ccc2nc(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C31H21Cl2FN4O/c32-29-26-18-22(31(39,23-5-2-13-35-19-23)21-4-1-6-24(34)17-21)9-12-28(26)37-30(33)27(29)16-20-7-10-25(11-8-20)38-15-3-14-36-38/h1-15,17-19,39H,16H2
InChIKeyAQZPGYVCTUUSQF-UHFFFAOYSA-N
XLogP7.14
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluorophenyl)-pyridin-3-ylmethanol?
The IUPAC name of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol (CID 74220811) is [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol.
What is the SMILES notation for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol?
The canonical SMILES for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol is OC(c1cccnc1)(c1cccc(F)c1)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-fluorophenyl)-pyridin-3-ylmethanol?
The InChIKey is AQZPGYVCTUUSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl2FN4O/c32-29-26-18-22(31(39,23-5-2-13-35-19-23)21-4-1-6-24(34)17-21)9-12-28(26)37-30(33)27(29)16-20-7-10-25(11-8-20)38-15-3-14-36-38/h1-15,17-19,39H,16H2.
What are the key properties of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol?
[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol has a molecular weight of 555.44 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-fluorophenyl)-pyridin-3-ylmethanol is sourced from PubChem (CID 74220811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).