5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one

C18H18F2N6O2 — CID 166044447

IUPAC5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one
SMILESCCn1cc(-c2ccc(-n3nnn(CC(CN)=C(F)F)c3=O)cc2)ccc1=O
InChIInChI=1S/C18H18F2N6O2/c1-2-24-10-13(5-8-16(24)27)12-3-6-15(7-4-12)26-18(28)25(22-23-26)11-14(9-21)17(19)20/h3-8,10H,2,9,11,21H2,1H3
InChIKeyCYNHDPZSQJKQQE-UHFFFAOYSA-N
MW388.38 g/mol
LogP1.39
Rot. Bonds6

About 5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one

5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one (PubChem CID 166044447) has the molecular formula C18H18F2N6O2 and a molecular weight of 388.38 g/mol. Its IUPAC name is 5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one
PubChem CID166044447
Molecular FormulaC18H18F2N6O2
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one
SMILESCCn1cc(-c2ccc(-n3nnn(CC(CN)=C(F)F)c3=O)cc2)ccc1=O
InChIInChI=1S/C18H18F2N6O2/c1-2-24-10-13(5-8-16(24)27)12-3-6-15(7-4-12)26-18(28)25(22-23-26)11-14(9-21)17(19)20/h3-8,10H,2,9,11,21H2,1H3
InChIKeyCYNHDPZSQJKQQE-UHFFFAOYSA-N
XLogP1.39
TPSA100.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one?
The IUPAC name of 5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one (CID 166044447) is 5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one.
What is the SMILES notation for 5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one?
The canonical SMILES for 5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one is CCn1cc(-c2ccc(-n3nnn(CC(CN)=C(F)F)c3=O)cc2)ccc1=O.
What is the InChIKey of 5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one?
The InChIKey is CYNHDPZSQJKQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O2/c1-2-24-10-13(5-8-16(24)27)12-3-6-15(7-4-12)26-18(28)25(22-23-26)11-14(9-21)17(19)20/h3-8,10H,2,9,11,21H2,1H3.
What are the key properties of 5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one?
5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one has a molecular weight of 388.38 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one is sourced from PubChem (CID 166044447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).