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

C25H26FN3O2 — CID 166782427

IUPAC3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CC(C)(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C25H26FN3O2/c1-13(2)23-22(16-10-25(4,11-16)24(30)31)18-9-20-15(12-27-28-20)8-21(18)29(23)17-5-6-19(26)14(3)7-17/h5-9,12-13,16H,10-11H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyMPSPRNLRGSVRIJ-UHFFFAOYSA-N
MW419.50 g/mol
LogP6.05
Rot. Bonds4

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

3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 166782427) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID166782427
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CC(C)(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C25H26FN3O2/c1-13(2)23-22(16-10-25(4,11-16)24(30)31)18-9-20-15(12-27-28-20)8-21(18)29(23)17-5-6-19(26)14(3)7-17/h5-9,12-13,16H,10-11H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyMPSPRNLRGSVRIJ-UHFFFAOYSA-N
XLogP6.05
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid (CID 166782427) is 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1cc(-n2c(C(C)C)c(C3CC(C)(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is MPSPRNLRGSVRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-13(2)23-22(16-10-25(4,11-16)24(30)31)18-9-20-15(12-27-28-20)8-21(18)29(23)17-5-6-19(26)14(3)7-17/h5-9,12-13,16H,10-11H2,1-4H3,(H,27,28)(H,30,31).
What are the key properties of 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid?
3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 419.50 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 166782427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).