bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate

C17H17F4N5O7 — CID 165174539

IUPACbis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate
SMILESO=C(O)C[NH+](CC(=O)O)Cc1ccc(-c2nncnn2)cc1OCCF.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H16FN5O5.C2HF3O2/c16-3-4-26-12-5-10(15-19-17-9-18-20-15)1-2-11(12)6-21(7-13(22)23)8-14(24)25;3-2(4,5)1(6)7/h1-2,5,9H,3-4,6-8H2,(H,22,23)(H,24,25);(H,6,7)
InChIKeyGCRZHRGPEJGNTA-UHFFFAOYSA-N
MW479.34 g/mol
LogP-1.87
Rot. Bonds10

About bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate

bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate (PubChem CID 165174539) has the molecular formula C17H17F4N5O7 and a molecular weight of 479.34 g/mol. Its IUPAC name is bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate
PubChem CID165174539
Molecular FormulaC17H17F4N5O7
Molecular Weight479.34 g/mol
Exact Mass479.11
IUPAC Namebis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate
SMILESO=C(O)C[NH+](CC(=O)O)Cc1ccc(-c2nncnn2)cc1OCCF.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H16FN5O5.C2HF3O2/c16-3-4-26-12-5-10(15-19-17-9-18-20-15)1-2-11(12)6-21(7-13(22)23)8-14(24)25;3-2(4,5)1(6)7/h1-2,5,9H,3-4,6-8H2,(H,22,23)(H,24,25);(H,6,7)
InChIKeyGCRZHRGPEJGNTA-UHFFFAOYSA-N
XLogP-1.87
TPSA179.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate (CID 165174539) is bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate is O=C(O)C[NH+](CC(=O)O)Cc1ccc(-c2nncnn2)cc1OCCF.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is GCRZHRGPEJGNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O5.C2HF3O2/c16-3-4-26-12-5-10(15-19-17-9-18-20-15)1-2-11(12)6-21(7-13(22)23)8-14(24)25;3-2(4,5)1(6)7/h1-2,5,9H,3-4,6-8H2,(H,22,23)(H,24,25);(H,6,7).
What are the key properties of bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 479.34 g/mol, XLogP of -1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 165174539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).