2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid

C17H17F4N5O7 — CID 174164909

IUPAC2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN(CC(=O)O)Cc1ccc(-c2nncnn2)cc1OCCF
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
LogP0.89
Rot. Bonds10

About 2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid

2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 174164909) has the molecular formula C17H17F4N5O7 and a molecular weight of 479.34 g/mol. Its IUPAC name is 2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID174164909
Molecular FormulaC17H17F4N5O7
Molecular Weight479.34 g/mol
Exact Mass479.11
IUPAC Name2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN(CC(=O)O)Cc1ccc(-c2nncnn2)cc1OCCF
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
XLogP0.89
TPSA175.93 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 ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 174164909) is 2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN(CC(=O)O)Cc1ccc(-c2nncnn2)cc1OCCF.
What is the InChIKey of 2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
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 2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 479.34 g/mol, XLogP of 0.89, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174164909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).