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

C34H31ClF3N7O — CID 74221398

IUPAC[4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCCN(CC)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C34H31ClF3N7O/c1-4-44(5-2)32-27(17-22-7-11-25(12-8-22)45-16-6-15-41-45)31(35)26-18-23(9-13-28(26)42-32)33(46,30-20-39-21-43(30)3)24-10-14-29(40-19-24)34(36,37)38/h6-16,18-21,46H,4-5,17H2,1-3H3
InChIKeyXZTAHAVYBDDFRJ-UHFFFAOYSA-N
MW646.12 g/mol
LogP6.94
Rot. Bonds9

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

[4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 74221398) has the molecular formula C34H31ClF3N7O and a molecular weight of 646.12 g/mol. Its IUPAC name is [4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID74221398
Molecular FormulaC34H31ClF3N7O
Molecular Weight646.12 g/mol
Exact Mass645.22
IUPAC Name[4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCCN(CC)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C34H31ClF3N7O/c1-4-44(5-2)32-27(17-22-7-11-25(12-8-22)45-16-6-15-41-45)31(35)26-18-23(9-13-28(26)42-32)33(46,30-20-39-21-43(30)3)24-10-14-29(40-19-24)34(36,37)38/h6-16,18-21,46H,4-5,17H2,1-3H3
InChIKeyXZTAHAVYBDDFRJ-UHFFFAOYSA-N
XLogP6.94
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.12
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 74221398) is [4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is CCN(CC)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of [4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is XZTAHAVYBDDFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF3N7O/c1-4-44(5-2)32-27(17-22-7-11-25(12-8-22)45-16-6-15-41-45)31(35)26-18-23(9-13-28(26)42-32)33(46,30-20-39-21-43(30)3)24-10-14-29(40-19-24)34(36,37)38/h6-16,18-21,46H,4-5,17H2,1-3H3.
What are the key properties of [4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 646.12 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 74221398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).