5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one

C20H17ClFN3O2 — CID 69139874

IUPAC5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one
SMILESCCC1N=C(c2cccnc2)C(C(C)=O)=C(Nc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C20H17ClFN3O2/c1-3-16-20(27)19(24-13-6-7-15(22)14(21)9-13)17(11(2)26)18(25-16)12-5-4-8-23-10-12/h4-10,16,24H,3H2,1-2H3
InChIKeyDODAPXAYGOYUSJ-UHFFFAOYSA-N
MW385.83 g/mol
LogP3.98
Rot. Bonds5

About 5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one

5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one (PubChem CID 69139874) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is 5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one.

Molecular Properties

Compound Name5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one
PubChem CID69139874
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.83 g/mol
Exact Mass385.10
IUPAC Name5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one
SMILESCCC1N=C(c2cccnc2)C(C(C)=O)=C(Nc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C20H17ClFN3O2/c1-3-16-20(27)19(24-13-6-7-15(22)14(21)9-13)17(11(2)26)18(25-16)12-5-4-8-23-10-12/h4-10,16,24H,3H2,1-2H3
InChIKeyDODAPXAYGOYUSJ-UHFFFAOYSA-N
XLogP3.98
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one?
The IUPAC name of 5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one (CID 69139874) is 5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one.
What is the SMILES notation for 5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one?
The canonical SMILES for 5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one is CCC1N=C(c2cccnc2)C(C(C)=O)=C(Nc2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of 5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one?
The InChIKey is DODAPXAYGOYUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c1-3-16-20(27)19(24-13-6-7-15(22)14(21)9-13)17(11(2)26)18(25-16)12-5-4-8-23-10-12/h4-10,16,24H,3H2,1-2H3.
What are the key properties of 5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one?
5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one has a molecular weight of 385.83 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(3-chloro-4-fluoroanilino)-2-ethyl-6-pyridin-3-yl-2H-pyridin-3-one is sourced from PubChem (CID 69139874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).