4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid

C27H17F2N7O3 — CID 67981025

IUPAC4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3n[nH]c4ccc(Cn5nc(-c6cc(F)cc(F)c6)ccc5=O)cc34)nn2)cc1
InChIInChI=1S/C27H17F2N7O3/c28-18-10-17(11-19(29)12-18)22-7-8-25(37)36(33-22)13-15-1-6-23-21(9-15)26(32-30-23)24-14-35(34-31-24)20-4-2-16(3-5-20)27(38)39/h1-12,14H,13H2,(H,30,32)(H,38,39)
InChIKeyXJPJAUJJZGGYIF-UHFFFAOYSA-N
MW525.48 g/mol
LogP4.06
Rot. Bonds6

About 4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid

4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid (PubChem CID 67981025) has the molecular formula C27H17F2N7O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is 4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid
PubChem CID67981025
Molecular FormulaC27H17F2N7O3
Molecular Weight525.48 g/mol
Exact Mass525.14
IUPAC Name4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3n[nH]c4ccc(Cn5nc(-c6cc(F)cc(F)c6)ccc5=O)cc34)nn2)cc1
InChIInChI=1S/C27H17F2N7O3/c28-18-10-17(11-19(29)12-18)22-7-8-25(37)36(33-22)13-15-1-6-23-21(9-15)26(32-30-23)24-14-35(34-31-24)20-4-2-16(3-5-20)27(38)39/h1-12,14H,13H2,(H,30,32)(H,38,39)
InChIKeyXJPJAUJJZGGYIF-UHFFFAOYSA-N
XLogP4.06
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid (CID 67981025) is 4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(-c3n[nH]c4ccc(Cn5nc(-c6cc(F)cc(F)c6)ccc5=O)cc34)nn2)cc1.
What is the InChIKey of 4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid?
The InChIKey is XJPJAUJJZGGYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F2N7O3/c28-18-10-17(11-19(29)12-18)22-7-8-25(37)36(33-22)13-15-1-6-23-21(9-15)26(32-30-23)24-14-35(34-31-24)20-4-2-16(3-5-20)27(38)39/h1-12,14H,13H2,(H,30,32)(H,38,39).
What are the key properties of 4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid?
4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid has a molecular weight of 525.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-1H-indazol-3-yl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 67981025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).