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

C26H26FN3O3 — CID 146522053

IUPAC1-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(CC3(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C26H26FN3O3/c1-15-10-18(2-3-21(15)27)30-23-11-17-14-28-29-22(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)
InChIKeyXDGWSPRVENLMGR-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.26
Rot. Bonds5

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

1-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 146522053) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[[5-(4-fluoro-3-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-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID146522053
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name1-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(CC3(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C26H26FN3O3/c1-15-10-18(2-3-21(15)27)30-23-11-17-14-28-29-22(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)
InChIKeyXDGWSPRVENLMGR-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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluoro-3-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-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid (CID 146522053) is 1-[[5-(4-fluoro-3-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-3-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-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(CC3(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 1-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is XDGWSPRVENLMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-15-10-18(2-3-21(15)27)30-23-11-17-14-28-29-22(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-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-fluoro-3-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-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146522053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).