methyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate

C33H32F3N3O4 — CID 155285023

IUPACmethyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(C)(C)COC(F)F)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C33H32F3N3O4/c1-32(2,3)30(41)39-25-16-24-26(15-21(25)17-37-39)38(23-13-11-22(34)12-14-23)28(33(4,5)18-43-31(35)36)27(24)19-7-9-20(10-8-19)29(40)42-6/h7-17,31H,18H2,1-6H3
InChIKeyAISYEIDDONVGMS-UHFFFAOYSA-N
MW591.63 g/mol
LogP7.78
Rot. Bonds7

About methyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate

methyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155285023) has the molecular formula C33H32F3N3O4 and a molecular weight of 591.63 g/mol. Its IUPAC name is methyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155285023
Molecular FormulaC33H32F3N3O4
Molecular Weight591.63 g/mol
Exact Mass591.23
IUPAC Namemethyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(C)(C)COC(F)F)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C33H32F3N3O4/c1-32(2,3)30(41)39-25-16-24-26(15-21(25)17-37-39)38(23-13-11-22(34)12-14-23)28(33(4,5)18-43-31(35)36)27(24)19-7-9-20(10-8-19)29(40)42-6/h7-17,31H,18H2,1-6H3
InChIKeyAISYEIDDONVGMS-UHFFFAOYSA-N
XLogP7.78
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate with MolForge

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Related Compounds

CID 146001223
CID 146001223
CID 145999743
CID 145999743
Methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-2-hydroxypropyl]indole-6-carboxylate
CID 57943466
Methyl 1-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indole-6-carboxylate
CID 57943739
Methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate
CID 58138776
Ethyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate
CID 58138876
2-(4-Methoxycarbonyl-2-methyl-phenyl)-5-(2-methyl-5-trifluoromethyl-2H-pyrazol-3-yl)-indole-1-carboxylic acid ethyl ester
CID 58200659
Benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate
CID 59152137
Methyl 4-fluoro-1-(2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzyl)-1H-indole-3-carboxylate
CID 117977308
Methyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate
CID 141254372
Ethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate
CID 141254373
Methyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate
CID 141254379

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of methyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155285023) is methyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for methyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for methyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is COC(=O)c1ccc(-c2c(C(C)(C)COC(F)F)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.
What is the InChIKey of methyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is AISYEIDDONVGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O4/c1-32(2,3)30(41)39-25-16-24-26(15-21(25)17-37-39)38(23-13-11-22(34)12-14-23)28(33(4,5)18-43-31(35)36)27(24)19-7-9-20(10-8-19)29(40)42-6/h7-17,31H,18H2,1-6H3.
What are the key properties of methyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
methyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 591.63 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155285023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).