1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one

C34H39F2N3O3S — CID 144747672

IUPAC1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one
SMILESC=C(NCCS(=C)(C)=O)c1ccc2nn(CC(CCC)CCCC(=O)c3ccc(-c4ccc(F)cc4F)cc3)cc2c1O
InChIInChI=1S/C34H39F2N3O3S/c1-5-7-24(8-6-9-33(40)26-12-10-25(11-13-26)29-15-14-27(35)20-31(29)36)21-39-22-30-32(38-39)17-16-28(34(30)41)23(2)37-18-19-43(3,4)42/h10-17,20,22,24,37,41H,2-3,5-9,18-19,21H2,1,4H3
InChIKeyGDIPPAZZFUOSSI-UHFFFAOYSA-N
MW607.77 g/mol
LogP7.06
Rot. Bonds15

About 1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one

1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one (PubChem CID 144747672) has the molecular formula C34H39F2N3O3S and a molecular weight of 607.77 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one
PubChem CID144747672
Molecular FormulaC34H39F2N3O3S
Molecular Weight607.77 g/mol
Exact Mass607.27
IUPAC Name1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one
SMILESC=C(NCCS(=C)(C)=O)c1ccc2nn(CC(CCC)CCCC(=O)c3ccc(-c4ccc(F)cc4F)cc3)cc2c1O
InChIInChI=1S/C34H39F2N3O3S/c1-5-7-24(8-6-9-33(40)26-12-10-25(11-13-26)29-15-14-27(35)20-31(29)36)21-39-22-30-32(38-39)17-16-28(34(30)41)23(2)37-18-19-43(3,4)42/h10-17,20,22,24,37,41H,2-3,5-9,18-19,21H2,1,4H3
InChIKeyGDIPPAZZFUOSSI-UHFFFAOYSA-N
XLogP7.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.77
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one?
The IUPAC name of 1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one (CID 144747672) is 1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one.
What is the SMILES notation for 1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one?
The canonical SMILES for 1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one is C=C(NCCS(=C)(C)=O)c1ccc2nn(CC(CCC)CCCC(=O)c3ccc(-c4ccc(F)cc4F)cc3)cc2c1O.
What is the InChIKey of 1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one?
The InChIKey is GDIPPAZZFUOSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N3O3S/c1-5-7-24(8-6-9-33(40)26-12-10-25(11-13-26)29-15-14-27(35)20-31(29)36)21-39-22-30-32(38-39)17-16-28(34(30)41)23(2)37-18-19-43(3,4)42/h10-17,20,22,24,37,41H,2-3,5-9,18-19,21H2,1,4H3.
What are the key properties of 1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one?
1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one has a molecular weight of 607.77 g/mol, XLogP of 7.06, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenyl)phenyl]-5-[[4-hydroxy-5-[1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one is sourced from PubChem (CID 144747672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).