6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid

C28H26BrF2N3O3 — CID 146486240

IUPAC6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4c(Br)c13)C2
InChIInChI=1S/C28H26BrF2N3O3/c29-24-23-21(7-15-13-32-33-25(15)24)34(18-1-2-19(30)20(31)8-18)26(14-3-5-37-6-4-14)22(23)16-9-28(10-16)11-17(12-28)27(35)36/h1-2,7-8,13-14,16-17H,3-6,9-12H2,(H,32,33)(H,35,36)
InChIKeyLNNAITPAGJRFII-UHFFFAOYSA-N
MW570.43 g/mol
LogP6.80
Rot. Bonds4

About 6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid

6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 146486240) has the molecular formula C28H26BrF2N3O3 and a molecular weight of 570.43 g/mol. Its IUPAC name is 6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID146486240
Molecular FormulaC28H26BrF2N3O3
Molecular Weight570.43 g/mol
Exact Mass569.11
IUPAC Name6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4c(Br)c13)C2
InChIInChI=1S/C28H26BrF2N3O3/c29-24-23-21(7-15-13-32-33-25(15)24)34(18-1-2-19(30)20(31)8-18)26(14-3-5-37-6-4-14)22(23)16-9-28(10-16)11-17(12-28)27(35)36/h1-2,7-8,13-14,16-17H,3-6,9-12H2,(H,32,33)(H,35,36)
InChIKeyLNNAITPAGJRFII-UHFFFAOYSA-N
XLogP6.80
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.43
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486221
methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486236
methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486238
6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486239
6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486242
6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486246
6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486252
methyl 6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486263
methyl 6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486296
6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486312
3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 146486322
6-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486342

Frequently Asked Questions

What is the IUPAC name of 6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid (CID 146486240) is 6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid is O=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4c(Br)c13)C2.
What is the InChIKey of 6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is LNNAITPAGJRFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrF2N3O3/c29-24-23-21(7-15-13-32-33-25(15)24)34(18-1-2-19(30)20(31)8-18)26(14-3-5-37-6-4-14)22(23)16-9-28(10-16)11-17(12-28)27(35)36/h1-2,7-8,13-14,16-17H,3-6,9-12H2,(H,32,33)(H,35,36).
What are the key properties of 6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 570.43 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 146486240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).