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

C32H27ClF3N7O — CID 91669188

IUPAC[4-chloro-2-(dimethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCN(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C32H27ClF3N7O/c1-41(2)30-25(15-20-5-9-23(10-6-20)43-14-4-13-39-43)29(33)24-16-21(7-11-26(24)40-30)31(44,28-18-37-19-42(28)3)22-8-12-27(38-17-22)32(34,35)36/h4-14,16-19,44H,15H2,1-3H3
InChIKeyOLKQRTGOUMUABO-UHFFFAOYSA-N
MW618.06 g/mol
LogP6.16
Rot. Bonds7

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

[4-chloro-2-(dimethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 91669188) has the molecular formula C32H27ClF3N7O and a molecular weight of 618.06 g/mol. Its IUPAC name is [4-chloro-2-(dimethylamino)-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-(dimethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID91669188
Molecular FormulaC32H27ClF3N7O
Molecular Weight618.06 g/mol
Exact Mass617.19
IUPAC Name[4-chloro-2-(dimethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCN(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C32H27ClF3N7O/c1-41(2)30-25(15-20-5-9-23(10-6-20)43-14-4-13-39-43)29(33)24-16-21(7-11-26(24)40-30)31(44,28-18-37-19-42(28)3)22-8-12-27(38-17-22)32(34,35)36/h4-14,16-19,44H,15H2,1-3H3
InChIKeyOLKQRTGOUMUABO-UHFFFAOYSA-N
XLogP6.16
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.06
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(dimethylamino)-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-(dimethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 91669188) is [4-chloro-2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is CN(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of [4-chloro-2-(dimethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is OLKQRTGOUMUABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF3N7O/c1-41(2)30-25(15-20-5-9-23(10-6-20)43-14-4-13-39-43)29(33)24-16-21(7-11-26(24)40-30)31(44,28-18-37-19-42(28)3)22-8-12-27(38-17-22)32(34,35)36/h4-14,16-19,44H,15H2,1-3H3.
What are the key properties of [4-chloro-2-(dimethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-(dimethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 618.06 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(dimethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 91669188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).