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

C26H26FN3O3 — CID 146522118

IUPAC1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(F)ccc1-n1c(C2CCOCC2)c(CC2(C(=O)O)CC2)c2cc3[nH]ncc3cc21
InChIInChI=1S/C26H26FN3O3/c1-15-10-18(27)2-3-22(15)30-23-11-17-14-28-29-21(17)12-19(23)20(13-26(6-7-26)25(31)32)24(30)16-4-8-33-9-5-16/h2-3,10-12,14,16H,4-9,13H2,1H3,(H,28,29)(H,31,32)
InChIKeyJBIOZWQJWRLMNI-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.26
Rot. Bonds5

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

1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 146522118) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID146522118
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(F)ccc1-n1c(C2CCOCC2)c(CC2(C(=O)O)CC2)c2cc3[nH]ncc3cc21
InChIInChI=1S/C26H26FN3O3/c1-15-10-18(27)2-3-22(15)30-23-11-17-14-28-29-21(17)12-19(23)20(13-26(6-7-26)25(31)32)24(30)16-4-8-33-9-5-16/h2-3,10-12,14,16H,4-9,13H2,1H3,(H,28,29)(H,31,32)
InChIKeyJBIOZWQJWRLMNI-UHFFFAOYSA-N
XLogP5.26
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic 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 1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid (CID 146522118) is 1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid is Cc1cc(F)ccc1-n1c(C2CCOCC2)c(CC2(C(=O)O)CC2)c2cc3[nH]ncc3cc21.
What is the InChIKey of 1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is JBIOZWQJWRLMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-15-10-18(27)2-3-22(15)30-23-11-17-14-28-29-21(17)12-19(23)20(13-26(6-7-26)25(31)32)24(30)16-4-8-33-9-5-16/h2-3,10-12,14,16H,4-9,13H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 447.51 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluoro-2-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146522118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).