N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide

C18H18FN7O2 — CID 139510684

IUPACN-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2ccnc(-n3cnn(C/C(=C/F)CN)c3=O)c2)ccn1
InChIInChI=1S/C18H18FN7O2/c1-12(27)24-16-6-14(2-4-21-16)15-3-5-22-17(7-15)25-11-23-26(18(25)28)10-13(8-19)9-20/h2-8,11H,9-10,20H2,1H3,(H,21,24,27)/b13-8+
InChIKeyIOISQOYXQORKRQ-MDWZMJQESA-N
MW383.39 g/mol
LogP1.26
Rot. Bonds6

About N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide

N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 139510684) has the molecular formula C18H18FN7O2 and a molecular weight of 383.39 g/mol. Its IUPAC name is N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide
PubChem CID139510684
Molecular FormulaC18H18FN7O2
Molecular Weight383.39 g/mol
Exact Mass383.15
IUPAC NameN-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2ccnc(-n3cnn(C/C(=C/F)CN)c3=O)c2)ccn1
InChIInChI=1S/C18H18FN7O2/c1-12(27)24-16-6-14(2-4-21-16)15-3-5-22-17(7-15)25-11-23-26(18(25)28)10-13(8-19)9-20/h2-8,11H,9-10,20H2,1H3,(H,21,24,27)/b13-8+
InChIKeyIOISQOYXQORKRQ-MDWZMJQESA-N
XLogP1.26
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride
CID 139512867
N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride
CID 139511175
2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide
CID 175346069
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane
CID 158820436
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one
CID 139513098
5-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-1,3-dimethylpyridin-2-one;hydrochloride
CID 139510662
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one
CID 139510869
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;methane
CID 158652670
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 154597578
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(6-methylsulfanyl-3-pyridinyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195860
[(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
CID 175061522
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one
CID 146195833

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide (CID 139510684) is N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2ccnc(-n3cnn(C/C(=C/F)CN)c3=O)c2)ccn1.
What is the InChIKey of N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is IOISQOYXQORKRQ-MDWZMJQESA-N. The full InChI is InChI=1S/C18H18FN7O2/c1-12(27)24-16-6-14(2-4-21-16)15-3-5-22-17(7-15)25-11-23-26(18(25)28)10-13(8-19)9-20/h2-8,11H,9-10,20H2,1H3,(H,21,24,27)/b13-8+.
What are the key properties of N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide?
N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 383.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 139510684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).