[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate

C21H20F4N6O4 — CID 154597470

IUPAC[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate
SMILESNC/C(=C\F)Cn1nc2ccc(-c3ccc(N4CCOCC4)nc3)c(OC(=O)C(F)(F)F)n2c1=O
InChIInChI=1S/C21H20F4N6O4/c22-9-13(10-26)12-30-20(33)31-17(28-30)4-2-15(18(31)35-19(32)21(23,24)25)14-1-3-16(27-11-14)29-5-7-34-8-6-29/h1-4,9,11H,5-8,10,12,26H2/b13-9+
InChIKeyFBTVTPQIINWPKK-UKTHLTGXSA-N
MW496.42 g/mol
LogP1.67
Rot. Bonds6

About [2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate

[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate (PubChem CID 154597470) has the molecular formula C21H20F4N6O4 and a molecular weight of 496.42 g/mol. Its IUPAC name is [2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate
PubChem CID154597470
Molecular FormulaC21H20F4N6O4
Molecular Weight496.42 g/mol
Exact Mass496.15
IUPAC Name[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate
SMILESNC/C(=C\F)Cn1nc2ccc(-c3ccc(N4CCOCC4)nc3)c(OC(=O)C(F)(F)F)n2c1=O
InChIInChI=1S/C21H20F4N6O4/c22-9-13(10-26)12-30-20(33)31-17(28-30)4-2-15(18(31)35-19(32)21(23,24)25)14-1-3-16(27-11-14)29-5-7-34-8-6-29/h1-4,9,11H,5-8,10,12,26H2/b13-9+
InChIKeyFBTVTPQIINWPKK-UKTHLTGXSA-N
XLogP1.67
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate (CID 154597470) is [2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate is NC/C(=C\F)Cn1nc2ccc(-c3ccc(N4CCOCC4)nc3)c(OC(=O)C(F)(F)F)n2c1=O.
What is the InChIKey of [2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is FBTVTPQIINWPKK-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H20F4N6O4/c22-9-13(10-26)12-30-20(33)31-17(28-30)4-2-15(18(31)35-19(32)21(23,24)25)14-1-3-16(27-11-14)29-5-7-34-8-6-29/h1-4,9,11H,5-8,10,12,26H2/b13-9+.
What are the key properties of [2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate?
[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 496.42 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-(6-morpholin-4-yl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 154597470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).