azetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol

C63H57Cl3F3N9O4 — CID 146259769

IUPACazetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol
SMILESCOCCN(C)c1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2ccc(COc3nc4ccc(C(O)(c5ccc(C)nc5C)C5CNC5)cc4c(Cl)c3Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C63H57Cl3F3N9O4/c1-37-6-21-53(38(2)72-37)61(79,45-32-70-33-45)43-15-23-55-50(30-43)58(66)52(29-39-7-11-42(12-8-39)63(67,68)69)60(74-55)82-35-47-24-25-78(75-47)48-19-9-40(10-20-48)28-51-57(65)49-31-44(16-22-54(49)73-59(51)76(3)26-27-81-5)62(80,56-34-71-36-77(56)4)41-13-17-46(64)18-14-41/h6-25,30-31,34,36,45,70,79-80H,26-29,32-33,35H2,1-5H3
InChIKeyVRKHWFGBJQZFTQ-UHFFFAOYSA-N
MW1167.56 g/mol
LogP12.28
Rot. Bonds18

About azetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol

azetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol (PubChem CID 146259769) has the molecular formula C63H57Cl3F3N9O4 and a molecular weight of 1167.56 g/mol. Its IUPAC name is azetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol.

Molecular Properties

Compound Nameazetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol
PubChem CID146259769
Molecular FormulaC63H57Cl3F3N9O4
Molecular Weight1167.56 g/mol
Exact Mass1165.36
IUPAC Nameazetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol
SMILESCOCCN(C)c1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2ccc(COc3nc4ccc(C(O)(c5ccc(C)nc5C)C5CNC5)cc4c(Cl)c3Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C63H57Cl3F3N9O4/c1-37-6-21-53(38(2)72-37)61(79,45-32-70-33-45)43-15-23-55-50(30-43)58(66)52(29-39-7-11-42(12-8-39)63(67,68)69)60(74-55)82-35-47-24-25-78(75-47)48-19-9-40(10-20-48)28-51-57(65)49-31-44(16-22-54(49)73-59(51)76(3)26-27-81-5)62(80,56-34-71-36-77(56)4)41-13-17-46(64)18-14-41/h6-25,30-31,34,36,45,70,79-80H,26-29,32-33,35H2,1-5H3
InChIKeyVRKHWFGBJQZFTQ-UHFFFAOYSA-N
XLogP12.28
TPSA148.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.56
LogP ≤ 512.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze azetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol?
The IUPAC name of azetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol (CID 146259769) is azetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol.
What is the SMILES notation for azetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol?
The canonical SMILES for azetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol is COCCN(C)c1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2ccc(COc3nc4ccc(C(O)(c5ccc(C)nc5C)C5CNC5)cc4c(Cl)c3Cc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of azetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol?
The InChIKey is VRKHWFGBJQZFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H57Cl3F3N9O4/c1-37-6-21-53(38(2)72-37)61(79,45-32-70-33-45)43-15-23-55-50(30-43)58(66)52(29-39-7-11-42(12-8-39)63(67,68)69)60(74-55)82-35-47-24-25-78(75-47)48-19-9-40(10-20-48)28-51-57(65)49-31-44(16-22-54(49)73-59(51)76(3)26-27-81-5)62(80,56-34-71-36-77(56)4)41-13-17-46(64)18-14-41/h6-25,30-31,34,36,45,70,79-80H,26-29,32-33,35H2,1-5H3.
What are the key properties of azetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol?
azetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol has a molecular weight of 1167.56 g/mol, XLogP of 12.28, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl-[4-chloro-2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-[2-methoxyethyl(methyl)amino]quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol is sourced from PubChem (CID 146259769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).