6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one

C31H24F2N8O3 — CID 57407297

IUPAC6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one
SMILESO=C(c1ccc(-n2cc(-c3n[nH]c4ccc(Cn5nc(-c6cc(F)cc(F)c6)ccc5=O)cc34)nn2)cc1)N1CCOCC1
InChIInChI=1S/C31H24F2N8O3/c32-22-14-21(15-23(33)16-22)26-7-8-29(42)41(37-26)17-19-1-6-27-25(13-19)30(36-34-27)28-18-40(38-35-28)24-4-2-20(3-5-24)31(43)39-9-11-44-12-10-39/h1-8,13-16,18H,9-12,17H2,(H,34,36)
InChIKeyOMCUCFNIEWMUBP-UHFFFAOYSA-N
MW594.58 g/mol
LogP3.83
Rot. Bonds6

About 6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one

6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one (PubChem CID 57407297) has the molecular formula C31H24F2N8O3 and a molecular weight of 594.58 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one
PubChem CID57407297
Molecular FormulaC31H24F2N8O3
Molecular Weight594.58 g/mol
Exact Mass594.19
IUPAC Name6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one
SMILESO=C(c1ccc(-n2cc(-c3n[nH]c4ccc(Cn5nc(-c6cc(F)cc(F)c6)ccc5=O)cc34)nn2)cc1)N1CCOCC1
InChIInChI=1S/C31H24F2N8O3/c32-22-14-21(15-23(33)16-22)26-7-8-29(42)41(37-26)17-19-1-6-27-25(13-19)30(36-34-27)28-18-40(38-35-28)24-4-2-20(3-5-24)31(43)39-9-11-44-12-10-39/h1-8,13-16,18H,9-12,17H2,(H,34,36)
InChIKeyOMCUCFNIEWMUBP-UHFFFAOYSA-N
XLogP3.83
TPSA123.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one (CID 57407297) is 6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one is O=C(c1ccc(-n2cc(-c3n[nH]c4ccc(Cn5nc(-c6cc(F)cc(F)c6)ccc5=O)cc34)nn2)cc1)N1CCOCC1.
What is the InChIKey of 6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one?
The InChIKey is OMCUCFNIEWMUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N8O3/c32-22-14-21(15-23(33)16-22)26-7-8-29(42)41(37-26)17-19-1-6-27-25(13-19)30(36-34-27)28-18-40(38-35-28)24-4-2-20(3-5-24)31(43)39-9-11-44-12-10-39/h1-8,13-16,18H,9-12,17H2,(H,34,36).
What are the key properties of 6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one?
6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one has a molecular weight of 594.58 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 57407297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).