methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate

C31H28F3N3O3 — CID 155285097

IUPACmethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c(F)c1
InChIInChI=1S/C31H28F3N3O3/c1-16(2)28-26(27-22(33)11-17(12-23(27)34)29(38)40-6)21-14-24-18(15-35-37(24)30(39)31(3,4)5)13-25(21)36(28)20-9-7-19(32)8-10-20/h7-16H,1-6H3
InChIKeyFTWFGUBBPQMJML-UHFFFAOYSA-N
MW547.58 g/mol
LogP7.66
Rot. Bonds4

About methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate

methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate (PubChem CID 155285097) has the molecular formula C31H28F3N3O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate
PubChem CID155285097
Molecular FormulaC31H28F3N3O3
Molecular Weight547.58 g/mol
Exact Mass547.21
IUPAC Namemethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c(F)c1
InChIInChI=1S/C31H28F3N3O3/c1-16(2)28-26(27-22(33)11-17(12-23(27)34)29(38)40-6)21-14-24-18(15-35-37(24)30(39)31(3,4)5)13-25(21)36(28)20-9-7-19(32)8-10-20/h7-16H,1-6H3
InChIKeyFTWFGUBBPQMJML-UHFFFAOYSA-N
XLogP7.66
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate with MolForge

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Related Compounds

1-Benzyl-N-(3,4-difluorobenzyl)-2-isopropyl-6-(1,3,4-oxadiazol-2-yl)-1H-indole-3-carboxamide
CID 59762338
Ethyl 4-[1-(pyridin-2-ylmethyl)indazol-3-yl]benzoate
CID 44451921
CID 146001223
CID 146001223
Ethyl 4-[1-(pyridin-4-ylmethyl)indazol-3-yl]benzoate
CID 44451896
Ethyl 4-[1-(pyridin-3-ylmethyl)indazol-3-yl]benzoate
CID 44451899
3-Fluoro-5-[[6-(1-methylindol-6-yl)indazol-1-yl]methyl]benzoic acid
CID 145999003
CID 145999743
CID 145999743
3-Fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000084
3-Fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 155525776
3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid
CID 73295204
1-(4-Carbamoyl-2-methylphenyl)-2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]indole-6-carboxylic acid
CID 177935074
Ethyl 1-(4-fluorobenzyl)-3-(1-propyl-1h-indol-3-yl)-1h-pyrazole-5-carboxylate
CID 129825047

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate?
The IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate (CID 155285097) is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate.
What is the SMILES notation for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate?
The canonical SMILES for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate is COC(=O)c1cc(F)c(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c(F)c1.
What is the InChIKey of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate?
The InChIKey is FTWFGUBBPQMJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3/c1-16(2)28-26(27-22(33)11-17(12-23(27)34)29(38)40-6)21-14-24-18(15-35-37(24)30(39)31(3,4)5)13-25(21)36(28)20-9-7-19(32)8-10-20/h7-16H,1-6H3.
What are the key properties of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate?
methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate has a molecular weight of 547.58 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3,5-difluorobenzoate is sourced from PubChem (CID 155285097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).