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

C31H23ClF4N6O2 — CID 129111190

IUPAC[2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2c(F)cc(-c3nc(C(F)(F)F)ccc3C(O)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C31H23ClF4N6O2/c1-41-16-37-15-24(41)29(43)20-8-9-25(31(34,35)36)39-27(20)18-13-21-26(32)22(30(44-2)40-28(21)23(33)14-18)12-17-4-6-19(7-5-17)42-11-3-10-38-42/h3-11,13-16,29,43H,12H2,1-2H3
InChIKeyPSEAUNXAEMRTMP-UHFFFAOYSA-N
MW623.01 g/mol
LogP6.71
Rot. Bonds7

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

[2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol (PubChem CID 129111190) has the molecular formula C31H23ClF4N6O2 and a molecular weight of 623.01 g/mol. Its IUPAC name is [2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol
PubChem CID129111190
Molecular FormulaC31H23ClF4N6O2
Molecular Weight623.01 g/mol
Exact Mass622.15
IUPAC Name[2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2c(F)cc(-c3nc(C(F)(F)F)ccc3C(O)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C31H23ClF4N6O2/c1-41-16-37-15-24(41)29(43)20-8-9-25(31(34,35)36)39-27(20)18-13-21-26(32)22(30(44-2)40-28(21)23(33)14-18)12-17-4-6-19(7-5-17)42-11-3-10-38-42/h3-11,13-16,29,43H,12H2,1-2H3
InChIKeyPSEAUNXAEMRTMP-UHFFFAOYSA-N
XLogP6.71
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.01
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol (CID 129111190) is [2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol is COc1nc2c(F)cc(-c3nc(C(F)(F)F)ccc3C(O)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of [2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol?
The InChIKey is PSEAUNXAEMRTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF4N6O2/c1-41-16-37-15-24(41)29(43)20-8-9-25(31(34,35)36)39-27(20)18-13-21-26(32)22(30(44-2)40-28(21)23(33)14-18)12-17-4-6-19(7-5-17)42-11-3-10-38-42/h3-11,13-16,29,43H,12H2,1-2H3.
What are the key properties of [2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol?
[2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol has a molecular weight of 623.01 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-8-fluoro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 129111190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).