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

C33H28ClF3N6O — CID 118012487

IUPAC[4-chloro-2-(dimethylamino)-3-[(4-pyrrol-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(-n2cccc2)cc1
InChIInChI=1S/C33H28ClF3N6O/c1-41(2)31-26(16-21-6-10-24(11-7-21)43-14-4-5-15-43)30(34)25-17-22(8-12-27(25)40-31)32(44,29-19-38-20-42(29)3)23-9-13-28(39-18-23)33(35,36)37/h4-15,17-20,44H,16H2,1-3H3
InChIKeyPPXZGNRHLBCTGY-UHFFFAOYSA-N
MW617.08 g/mol
LogP6.77
Rot. Bonds7

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

[4-chloro-2-(dimethylamino)-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118012487) has the molecular formula C33H28ClF3N6O and a molecular weight of 617.08 g/mol. Its IUPAC name is [4-chloro-2-(dimethylamino)-3-[(4-pyrrol-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-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118012487
Molecular FormulaC33H28ClF3N6O
Molecular Weight617.08 g/mol
Exact Mass616.20
IUPAC Name[4-chloro-2-(dimethylamino)-3-[(4-pyrrol-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(-n2cccc2)cc1
InChIInChI=1S/C33H28ClF3N6O/c1-41(2)31-26(16-21-6-10-24(11-7-21)43-14-4-5-15-43)30(34)25-17-22(8-12-27(25)40-31)32(44,29-19-38-20-42(29)3)23-9-13-28(39-18-23)33(35,36)37/h4-15,17-20,44H,16H2,1-3H3
InChIKeyPPXZGNRHLBCTGY-UHFFFAOYSA-N
XLogP6.77
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.08
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(dimethylamino)-3-[(4-pyrrol-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-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118012487) is [4-chloro-2-(dimethylamino)-3-[(4-pyrrol-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-pyrrol-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-pyrrol-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(-n2cccc2)cc1.
What is the InChIKey of [4-chloro-2-(dimethylamino)-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is PPXZGNRHLBCTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF3N6O/c1-41(2)31-26(16-21-6-10-24(11-7-21)43-14-4-5-15-43)30(34)25-17-22(8-12-27(25)40-31)32(44,29-19-38-20-42(29)3)23-9-13-28(39-18-23)33(35,36)37/h4-15,17-20,44H,16H2,1-3H3.
What are the key properties of [4-chloro-2-(dimethylamino)-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-(dimethylamino)-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 617.08 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(dimethylamino)-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118012487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).