3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

C24H21F4N3O3 — CID 168754557

IUPAC3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C(F)(F)CC(=O)O)c3c(F)c4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C24H21F4N3O3/c1-12-8-15(2-3-16(12)25)31-17-9-14-11-29-30-22(14)21(26)19(17)20(24(27,28)10-18(32)33)23(31)13-4-6-34-7-5-13/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,29,30)(H,32,33)
InChIKeyIUAKGBSWNGWNRL-UHFFFAOYSA-N
MW475.44 g/mol
LogP5.55
Rot. Bonds5

About 3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 168754557) has the molecular formula C24H21F4N3O3 and a molecular weight of 475.44 g/mol. Its IUPAC name is 3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
PubChem CID168754557
Molecular FormulaC24H21F4N3O3
Molecular Weight475.44 g/mol
Exact Mass475.15
IUPAC Name3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C(F)(F)CC(=O)O)c3c(F)c4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C24H21F4N3O3/c1-12-8-15(2-3-16(12)25)31-17-9-14-11-29-30-22(14)21(26)19(17)20(24(27,28)10-18(32)33)23(31)13-4-6-34-7-5-13/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,29,30)(H,32,33)
InChIKeyIUAKGBSWNGWNRL-UHFFFAOYSA-N
XLogP5.55
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The IUPAC name of 3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 168754557) is 3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.
What is the SMILES notation for 3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The canonical SMILES for 3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is Cc1cc(-n2c(C3CCOCC3)c(C(F)(F)CC(=O)O)c3c(F)c4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The InChIKey is IUAKGBSWNGWNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O3/c1-12-8-15(2-3-16(12)25)31-17-9-14-11-29-30-22(14)21(26)19(17)20(24(27,28)10-18(32)33)23(31)13-4-6-34-7-5-13/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 475.44 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 168754557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).