3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid

C27H28FN3O3 — CID 146521867

IUPAC3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(CC3CC(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C27H28FN3O3/c1-15-8-20(2-3-23(15)28)31-25-12-19-14-29-30-24(19)13-21(25)22(11-16-9-18(10-16)27(32)33)26(31)17-4-6-34-7-5-17/h2-3,8,12-14,16-18H,4-7,9-11H2,1H3,(H,29,30)(H,32,33)
InChIKeyKCDZFZJDANDNHT-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.50
Rot. Bonds5

About 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid

3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 146521867) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID146521867
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(CC3CC(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C27H28FN3O3/c1-15-8-20(2-3-23(15)28)31-25-12-19-14-29-30-24(19)13-21(25)22(11-16-9-18(10-16)27(32)33)26(31)17-4-6-34-7-5-17/h2-3,8,12-14,16-18H,4-7,9-11H2,1H3,(H,29,30)(H,32,33)
InChIKeyKCDZFZJDANDNHT-UHFFFAOYSA-N
XLogP5.50
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate
CID 155151781
7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid
CID 164617273
3-[7-(3-Aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
CID 146486194
3-[5-(4-Fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
CID 146486195
methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486196
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
CID 146486198
3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 146486204
(2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one
CID 146486209
1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one
CID 146486211
3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 146486212
1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone
CID 146486218
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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid (CID 146521867) is 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(CC3CC(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is KCDZFZJDANDNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-15-8-20(2-3-23(15)28)31-25-12-19-14-29-30-24(19)13-21(25)22(11-16-9-18(10-16)27(32)33)26(31)17-4-6-34-7-5-17/h2-3,8,12-14,16-18H,4-7,9-11H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid?
3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146521867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).