2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one

C19H21FN8O2 — CID 139513272

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2cnc(-c3ccc(N4CCOCC4)nc3)cn2)c1=O
InChIInChI=1S/C19H21FN8O2/c20-7-14(8-21)12-28-19(29)27(13-25-28)18-11-22-16(10-24-18)15-1-2-17(23-9-15)26-3-5-30-6-4-26/h1-2,7,9-11,13H,3-6,8,12,21H2/b14-7+
InChIKeyKGHXGEFFAOYDEZ-VGOFMYFVSA-N
MW412.43 g/mol
LogP0.53
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one (PubChem CID 139513272) has the molecular formula C19H21FN8O2 and a molecular weight of 412.43 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one
PubChem CID139513272
Molecular FormulaC19H21FN8O2
Molecular Weight412.43 g/mol
Exact Mass412.18
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2cnc(-c3ccc(N4CCOCC4)nc3)cn2)c1=O
InChIInChI=1S/C19H21FN8O2/c20-7-14(8-21)12-28-19(29)27(13-25-28)18-11-22-16(10-24-18)15-1-2-17(23-9-15)26-3-5-30-6-4-26/h1-2,7,9-11,13H,3-6,8,12,21H2/b14-7+
InChIKeyKGHXGEFFAOYDEZ-VGOFMYFVSA-N
XLogP0.53
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 50.53
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]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one (CID 139513272) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(-c2cnc(-c3ccc(N4CCOCC4)nc3)cn2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one?
The InChIKey is KGHXGEFFAOYDEZ-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H21FN8O2/c20-7-14(8-21)12-28-19(29)27(13-25-28)18-11-22-16(10-24-18)15-1-2-17(23-9-15)26-3-5-30-6-4-26/h1-2,7,9-11,13H,3-6,8,12,21H2/b14-7+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one has a molecular weight of 412.43 g/mol, XLogP of 0.53, 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]-4-[5-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139513272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).