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

C21H19F2N3O2 — CID 146486293

IUPAC3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C21H19F2N3O2/c1-11(2)21-14(4-6-20(27)28)15-9-18-12(10-24-25-18)7-19(15)26(21)13-3-5-16(22)17(23)8-13/h3,5,7-11H,4,6H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyRJCRDADKARVPON-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.93
Rot. Bonds5

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

3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 146486293) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
PubChem CID146486293
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C21H19F2N3O2/c1-11(2)21-14(4-6-20(27)28)15-9-18-12(10-24-25-18)7-19(15)26(21)13-3-5-16(22)17(23)8-13/h3,5,7-11H,4,6H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyRJCRDADKARVPON-UHFFFAOYSA-N
XLogP4.93
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The IUPAC name of 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 146486293) is 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The canonical SMILES for 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is CC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1.
What is the InChIKey of 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The InChIKey is RJCRDADKARVPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c1-11(2)21-14(4-6-20(27)28)15-9-18-12(10-24-25-18)7-19(15)26(21)13-3-5-16(22)17(23)8-13/h3,5,7-11H,4,6H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 383.40 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 146486293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).