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

C21H18F3N5O4 — CID 87363471

IUPAC[4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate
SMILESNC(=O)c1cccc2cn(-c3ccc(C[NH2+]Cc4ncco4)cc3)nc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H17N5O2.C2HF3O2/c20-19(25)16-3-1-2-14-12-24(23-18(14)16)15-6-4-13(5-7-15)10-21-11-17-22-8-9-26-17;3-2(4,5)1(6)7/h1-9,12,21H,10-11H2,(H2,20,25);(H,6,7)
InChIKeySSUCTUKIZFCOKO-UHFFFAOYSA-N
MW461.40 g/mol
LogP0.67
Rot. Bonds6

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

[4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate (PubChem CID 87363471) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate
PubChem CID87363471
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name[4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate
SMILESNC(=O)c1cccc2cn(-c3ccc(C[NH2+]Cc4ncco4)cc3)nc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H17N5O2.C2HF3O2/c20-19(25)16-3-1-2-14-12-24(23-18(14)16)15-6-4-13(5-7-15)10-21-11-17-22-8-9-26-17;3-2(4,5)1(6)7/h1-9,12,21H,10-11H2,(H2,20,25);(H,6,7)
InChIKeySSUCTUKIZFCOKO-UHFFFAOYSA-N
XLogP0.67
TPSA143.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate (CID 87363471) is [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate is NC(=O)c1cccc2cn(-c3ccc(C[NH2+]Cc4ncco4)cc3)nc12.O=C([O-])C(F)(F)F.
What is the InChIKey of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is SSUCTUKIZFCOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2.C2HF3O2/c20-19(25)16-3-1-2-14-12-24(23-18(14)16)15-6-4-13(5-7-15)10-21-11-17-22-8-9-26-17;3-2(4,5)1(6)7/h1-9,12,21H,10-11H2,(H2,20,25);(H,6,7).
What are the key properties of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate?
[4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 461.40 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-carbamoylindazol-2-yl)phenyl]methyl-(1,3-oxazol-2-ylmethyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87363471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).