(E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol

C64H61Cl3F3N9O4 — CID 146259798

IUPAC(E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol
SMILESC=c1nc(OCc2ccn(-c3ccc(Cc4c(N(C)CCOC)nc5ccc(C(O)(c6ccc(Cl)cc6)c6cncn6C)cc5c4Cl)cc3)n2)c(Cc2ccc(C(F)(F)F)cc2)c(Cl)/c1=C/C(=C\C)C(O)(c1ccc(C)nc1C)C1CNC1
InChIInChI=1S/C64H61Cl3F3N9O4/c1-8-43(62(80,47-33-71-34-47)55-23-9-38(2)73-40(55)4)31-51-39(3)74-61(54(58(51)66)30-41-10-14-45(15-11-41)64(68,69)70)83-36-49-25-26-79(76-49)50-21-12-42(13-22-50)29-53-59(67)52-32-46(18-24-56(52)75-60(53)77(5)27-28-82-7)63(81,57-35-72-37-78(57)6)44-16-19-48(65)20-17-44/h8-26,31-32,35,37,47,71,80-81H,3,27-30,33-34,36H2,1-2,4-7H3/b43-8+,51-31+
InChIKeyILLJPLVWQKWOLG-FFXSCFGNSA-N
MW1183.60 g/mol
LogP10.91
Rot. Bonds19

About (E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol

(E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol (PubChem CID 146259798) has the molecular formula C64H61Cl3F3N9O4 and a molecular weight of 1183.60 g/mol. Its IUPAC name is (E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol
PubChem CID146259798
Molecular FormulaC64H61Cl3F3N9O4
Molecular Weight1183.60 g/mol
Exact Mass1181.39
IUPAC Name(E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol
SMILESC=c1nc(OCc2ccn(-c3ccc(Cc4c(N(C)CCOC)nc5ccc(C(O)(c6ccc(Cl)cc6)c6cncn6C)cc5c4Cl)cc3)n2)c(Cc2ccc(C(F)(F)F)cc2)c(Cl)/c1=C/C(=C\C)C(O)(c1ccc(C)nc1C)C1CNC1
InChIInChI=1S/C64H61Cl3F3N9O4/c1-8-43(62(80,47-33-71-34-47)55-23-9-38(2)73-40(55)4)31-51-39(3)74-61(54(58(51)66)30-41-10-14-45(15-11-41)64(68,69)70)83-36-49-25-26-79(76-49)50-21-12-42(13-22-50)29-53-59(67)52-32-46(18-24-56(52)75-60(53)77(5)27-28-82-7)63(81,57-35-72-37-78(57)6)44-16-19-48(65)20-17-44/h8-26,31-32,35,37,47,71,80-81H,3,27-30,33-34,36H2,1-2,4-7H3/b43-8+,51-31+
InChIKeyILLJPLVWQKWOLG-FFXSCFGNSA-N
XLogP10.91
TPSA148.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.60
LogP ≤ 510.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol?
The IUPAC name of (E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol (CID 146259798) is (E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol.
What is the SMILES notation for (E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol?
The canonical SMILES for (E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol is C=c1nc(OCc2ccn(-c3ccc(Cc4c(N(C)CCOC)nc5ccc(C(O)(c6ccc(Cl)cc6)c6cncn6C)cc5c4Cl)cc3)n2)c(Cc2ccc(C(F)(F)F)cc2)c(Cl)/c1=C/C(=C\C)C(O)(c1ccc(C)nc1C)C1CNC1.
What is the InChIKey of (E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol?
The InChIKey is ILLJPLVWQKWOLG-FFXSCFGNSA-N. The full InChI is InChI=1S/C64H61Cl3F3N9O4/c1-8-43(62(80,47-33-71-34-47)55-23-9-38(2)73-40(55)4)31-51-39(3)74-61(54(58(51)66)30-41-10-14-45(15-11-41)64(68,69)70)83-36-49-25-26-79(76-49)50-21-12-42(13-22-50)29-53-59(67)52-32-46(18-24-56(52)75-60(53)77(5)27-28-82-7)63(81,57-35-72-37-78(57)6)44-16-19-48(65)20-17-44/h8-26,31-32,35,37,47,71,80-81H,3,27-30,33-34,36H2,1-2,4-7H3/b43-8+,51-31+.
What are the key properties of (E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol?
(E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol has a molecular weight of 1183.60 g/mol, XLogP of 10.91, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(azetidin-3-yl)-2-[(E)-[4-chloro-6-[[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]-2-methylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinylidene]methyl]-1-(2,6-dimethyl-3-pyridinyl)but-2-en-1-ol is sourced from PubChem (CID 146259798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).