[4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C29H24ClF3N4O4S — CID 74220878

IUPAC[4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H24ClF3N4O4S/c1-37-16-34-15-25(37)28(38,19-7-11-24(35-14-19)29(31,32)33)18-6-10-23-21(13-18)26(30)22(27(36-23)41-2)12-17-4-8-20(9-5-17)42(3,39)40/h4-11,13-16,38H,12H2,1-3H3
InChIKeyBUNRTAJYWAGDHW-UHFFFAOYSA-N
MW617.05 g/mol
LogP5.32
Rot. Bonds7

About [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 74220878) has the molecular formula C29H24ClF3N4O4S and a molecular weight of 617.05 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID74220878
Molecular FormulaC29H24ClF3N4O4S
Molecular Weight617.05 g/mol
Exact Mass616.12
IUPAC Name[4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H24ClF3N4O4S/c1-37-16-34-15-25(37)28(38,19-7-11-24(35-14-19)29(31,32)33)18-6-10-23-21(13-18)26(30)22(27(36-23)41-2)12-17-4-8-20(9-5-17)42(3,39)40/h4-11,13-16,38H,12H2,1-3H3
InChIKeyBUNRTAJYWAGDHW-UHFFFAOYSA-N
XLogP5.32
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.05
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 74220878) is [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is BUNRTAJYWAGDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N4O4S/c1-37-16-34-15-25(37)28(38,19-7-11-24(35-14-19)29(31,32)33)18-6-10-23-21(13-18)26(30)22(27(36-23)41-2)12-17-4-8-20(9-5-17)42(3,39)40/h4-11,13-16,38H,12H2,1-3H3.
What are the key properties of [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 617.05 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 74220878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).