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

C25H24FN3O3 — CID 146522042

IUPAC1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C25H24FN3O3/c26-17-1-3-18(4-2-17)29-22-11-16-14-27-28-21(16)12-19(22)20(13-25(7-8-25)24(30)31)23(29)15-5-9-32-10-6-15/h1-4,11-12,14-15H,5-10,13H2,(H,27,28)(H,30,31)
InChIKeyZTQFPRIGOJJQBD-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.95
Rot. Bonds5

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

1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 146522042) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID146522042
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C25H24FN3O3/c26-17-1-3-18(4-2-17)29-22-11-16-14-27-28-21(16)12-19(22)20(13-25(7-8-25)24(30)31)23(29)15-5-9-32-10-6-15/h1-4,11-12,14-15H,5-10,13H2,(H,27,28)(H,30,31)
InChIKeyZTQFPRIGOJJQBD-UHFFFAOYSA-N
XLogP4.95
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid (CID 146522042) is 1-[[5-(4-fluorophenyl)-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-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZTQFPRIGOJJQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c26-17-1-3-18(4-2-17)29-22-11-16-14-27-28-21(16)12-19(22)20(13-25(7-8-25)24(30)31)23(29)15-5-9-32-10-6-15/h1-4,11-12,14-15H,5-10,13H2,(H,27,28)(H,30,31).
What are the key properties of 1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 433.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146522042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).