[4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate

C21H21F3N4O6S — CID 140542247

IUPAC[4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate
SMILESNC(=O)c1cccc2cn(-c3ccc(C[NH2+]C4CS(=O)(=O)CC4O)cc3)nc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H20N4O4S.C2HF3O2/c20-19(25)15-3-1-2-13-9-23(22-18(13)15)14-6-4-12(5-7-14)8-21-16-10-28(26,27)11-17(16)24;3-2(4,5)1(6)7/h1-7,9,16-17,21,24H,8,10-11H2,(H2,20,25);(H,6,7)
InChIKeyLCJLFKZQMSGWGH-UHFFFAOYSA-N
MW514.48 g/mol
LogP-1.36
Rot. Bonds5

About [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate

[4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate (PubChem CID 140542247) has the molecular formula C21H21F3N4O6S and a molecular weight of 514.48 g/mol. Its IUPAC name is [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate
PubChem CID140542247
Molecular FormulaC21H21F3N4O6S
Molecular Weight514.48 g/mol
Exact Mass514.11
IUPAC Name[4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate
SMILESNC(=O)c1cccc2cn(-c3ccc(C[NH2+]C4CS(=O)(=O)CC4O)cc3)nc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H20N4O4S.C2HF3O2/c20-19(25)15-3-1-2-13-9-23(22-18(13)15)14-6-4-12(5-7-14)8-21-16-10-28(26,27)11-17(16)24;3-2(4,5)1(6)7/h1-7,9,16-17,21,24H,8,10-11H2,(H2,20,25);(H,6,7)
InChIKeyLCJLFKZQMSGWGH-UHFFFAOYSA-N
XLogP-1.36
TPSA172.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate (CID 140542247) is [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate is NC(=O)c1cccc2cn(-c3ccc(C[NH2+]C4CS(=O)(=O)CC4O)cc3)nc12.O=C([O-])C(F)(F)F.
What is the InChIKey of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate?
The InChIKey is LCJLFKZQMSGWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S.C2HF3O2/c20-19(25)15-3-1-2-13-9-23(22-18(13)15)14-6-4-12(5-7-14)8-21-16-10-28(26,27)11-17(16)24;3-2(4,5)1(6)7/h1-7,9,16-17,21,24H,8,10-11H2,(H2,20,25);(H,6,7).
What are the key properties of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate?
[4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate has a molecular weight of 514.48 g/mol, XLogP of -1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 140542247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).