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

C27H28FN3O3 — CID 146522153

IUPAC3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC(C)(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C27H28FN3O3/c1-15-9-19(3-4-21(15)28)31-23-10-17-14-29-30-22(17)11-20(23)24(18-12-27(2,13-18)26(32)33)25(31)16-5-7-34-8-6-16/h3-4,9-11,14,16,18H,5-8,12-13H2,1-2H3,(H,29,30)(H,32,33)
InChIKeyUBLCPINJFNQNKH-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.82
Rot. Bonds4

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

3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 146522153) 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]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID146522153
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]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC(C)(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C27H28FN3O3/c1-15-9-19(3-4-21(15)28)31-23-10-17-14-29-30-22(17)11-20(23)24(18-12-27(2,13-18)26(32)33)25(31)16-5-7-34-8-6-16/h3-4,9-11,14,16,18H,5-8,12-13H2,1-2H3,(H,29,30)(H,32,33)
InChIKeyUBLCPINJFNQNKH-UHFFFAOYSA-N
XLogP5.82
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-1-methylcyclobutane-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]-1-methylcyclobutane-1-carboxylic acid (CID 146522153) is 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-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-(oxan-4-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-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(C3CC(C)(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]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is UBLCPINJFNQNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-15-9-19(3-4-21(15)28)31-23-10-17-14-29-30-22(17)11-20(23)24(18-12-27(2,13-18)26(32)33)25(31)16-5-7-34-8-6-16/h3-4,9-11,14,16,18H,5-8,12-13H2,1-2H3,(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]-1-methylcyclobutane-1-carboxylic acid?
3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 5.82, 4 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]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 146522153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).