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

C26H25F2N3O3 — CID 146522051

IUPAC3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C26H25F2N3O3/c1-26(25(32)33)11-16(12-26)23-18-10-21-15(13-29-30-21)8-22(18)31(17-2-3-19(27)20(28)9-17)24(23)14-4-6-34-7-5-14/h2-3,8-10,13-14,16H,4-7,11-12H2,1H3,(H,29,30)(H,32,33)
InChIKeyFUQVVQKPCRCYQX-UHFFFAOYSA-N
MW465.50 g/mol
LogP5.65
Rot. Bonds4

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

3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 146522051) has the molecular formula C26H25F2N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID146522051
Molecular FormulaC26H25F2N3O3
Molecular Weight465.50 g/mol
Exact Mass465.19
IUPAC Name3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C26H25F2N3O3/c1-26(25(32)33)11-16(12-26)23-18-10-21-15(13-29-30-21)8-22(18)31(17-2-3-19(27)20(28)9-17)24(23)14-4-6-34-7-5-14/h2-3,8-10,13-14,16H,4-7,11-12H2,1H3,(H,29,30)(H,32,33)
InChIKeyFUQVVQKPCRCYQX-UHFFFAOYSA-N
XLogP5.65
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid (CID 146522051) is 3-[5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)C1.
What is the InChIKey of 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is FUQVVQKPCRCYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-26(25(32)33)11-16(12-26)23-18-10-21-15(13-29-30-21)8-22(18)31(17-2-3-19(27)20(28)9-17)24(23)14-4-6-34-7-5-14/h2-3,8-10,13-14,16H,4-7,11-12H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid?
3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 465.50 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 146522051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).