4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid

C33H32FN3O4 — CID 175593198

IUPAC4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(Cc1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C33H32FN3O4/c1-33(2,3)32(40)37-28-18-26-27(16-20-4-6-22(7-5-20)31(38)39)30(21-12-14-41-15-13-21)36(25-10-8-24(34)9-11-25)29(26)17-23(28)19-35-37/h4-11,17-19,21H,12-16H2,1-3H3,(H,38,39)
InChIKeyPIEOJVNIKNNTIK-UHFFFAOYSA-N
MW553.63 g/mol
LogP6.99
Rot. Bonds5

About 4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid

4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid (PubChem CID 175593198) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is 4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid
PubChem CID175593198
Molecular FormulaC33H32FN3O4
Molecular Weight553.63 g/mol
Exact Mass553.24
IUPAC Name4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(Cc1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C33H32FN3O4/c1-33(2,3)32(40)37-28-18-26-27(16-20-4-6-22(7-5-20)31(38)39)30(21-12-14-41-15-13-21)36(25-10-8-24(34)9-11-25)29(26)17-23(28)19-35-37/h4-11,17-19,21H,12-16H2,1-3H3,(H,38,39)
InChIKeyPIEOJVNIKNNTIK-UHFFFAOYSA-N
XLogP6.99
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 146001223
CID 146001223
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
1-(4-Carbamoyl-2-methylphenyl)-2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]indole-6-carboxylic acid
CID 177935074
4-[[1-(2-Fluorophenyl)indazol-5-yl]-methylcarbamoyl]benzoic acid
CID 22480049
2-[1-(2,5-Dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid
CID 53495541
4-(3-(benzyloxy)-1-(1-(4-fluorophenyl)-1H-indazol-5-yl)-2-methyl-3-oxopropyl)benzoic acid
CID 59252860
1-(2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzyl)-1H-indole-3-carboxylic acid
CID 86727229
4-((7-Fluoro-1-(tetrahydro-2H-pyran-2-yl)pyrazolo[4,3-b]indol-4(1H)-yl)methyl)benzoic acid
CID 89996987
4-Fluoro-1-(4-(1-methyl-1H-pyrazol-4-yl)benzyl)-1H-indole-3-carboxylic acid
CID 117977343

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid (CID 175593198) is 4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid is CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(Cc1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1.
What is the InChIKey of 4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid?
The InChIKey is PIEOJVNIKNNTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4/c1-33(2,3)32(40)37-28-18-26-27(16-20-4-6-22(7-5-20)31(38)39)30(21-12-14-41-15-13-21)36(25-10-8-24(34)9-11-25)29(26)17-23(28)19-35-37/h4-11,17-19,21H,12-16H2,1-3H3,(H,38,39).
What are the key properties of 4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid?
4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid has a molecular weight of 553.63 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid is sourced from PubChem (CID 175593198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).