2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one

C17H27FN4O — CID 163819793

IUPAC2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one
SMILESCCC(F)(CCN(C)Cc1ccn[nH]1)C(=O)N1C=CC(C)CC1
InChIInChI=1S/C17H27FN4O/c1-4-17(18,16(23)22-10-6-14(2)7-11-22)8-12-21(3)13-15-5-9-19-20-15/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,19,20)
InChIKeyNUJUZTQZNOGWTP-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.73
Rot. Bonds7

About 2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one

2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one (PubChem CID 163819793) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one.

Molecular Properties

Compound Name2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one
PubChem CID163819793
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC Name2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one
SMILESCCC(F)(CCN(C)Cc1ccn[nH]1)C(=O)N1C=CC(C)CC1
InChIInChI=1S/C17H27FN4O/c1-4-17(18,16(23)22-10-6-14(2)7-11-22)8-12-21(3)13-15-5-9-19-20-15/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,19,20)
InChIKeyNUJUZTQZNOGWTP-UHFFFAOYSA-N
XLogP2.73
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one?
The IUPAC name of 2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one (CID 163819793) is 2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one.
What is the SMILES notation for 2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one?
The canonical SMILES for 2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one is CCC(F)(CCN(C)Cc1ccn[nH]1)C(=O)N1C=CC(C)CC1.
What is the InChIKey of 2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one?
The InChIKey is NUJUZTQZNOGWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-4-17(18,16(23)22-10-6-14(2)7-11-22)8-12-21(3)13-15-5-9-19-20-15/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,19,20).
What are the key properties of 2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one?
2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one has a molecular weight of 322.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-fluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)-4-[methyl(1H-pyrazol-5-ylmethyl)amino]butan-1-one is sourced from PubChem (CID 163819793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).