ethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate

C18H23F2N3O4 — CID 69116797

IUPACethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate
SMILESCCOC(=O)CC1=C(C)C(NCC(F)(F)c2cccc(OC)n2)CNC1=O
InChIInChI=1S/C18H23F2N3O4/c1-4-27-16(24)8-12-11(2)13(9-21-17(12)25)22-10-18(19,20)14-6-5-7-15(23-14)26-3/h5-7,13,22H,4,8-10H2,1-3H3,(H,21,25)
InChIKeyKNNSXVBMDBZWSM-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.54
Rot. Bonds8

About ethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate

ethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate (PubChem CID 69116797) has the molecular formula C18H23F2N3O4 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate
PubChem CID69116797
Molecular FormulaC18H23F2N3O4
Molecular Weight383.40 g/mol
Exact Mass383.17
IUPAC Nameethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate
SMILESCCOC(=O)CC1=C(C)C(NCC(F)(F)c2cccc(OC)n2)CNC1=O
InChIInChI=1S/C18H23F2N3O4/c1-4-27-16(24)8-12-11(2)13(9-21-17(12)25)22-10-18(19,20)14-6-5-7-15(23-14)26-3/h5-7,13,22H,4,8-10H2,1-3H3,(H,21,25)
InChIKeyKNNSXVBMDBZWSM-UHFFFAOYSA-N
XLogP1.54
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate?
The IUPAC name of ethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate (CID 69116797) is ethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate is CCOC(=O)CC1=C(C)C(NCC(F)(F)c2cccc(OC)n2)CNC1=O.
What is the InChIKey of ethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate?
The InChIKey is KNNSXVBMDBZWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O4/c1-4-27-16(24)8-12-11(2)13(9-21-17(12)25)22-10-18(19,20)14-6-5-7-15(23-14)26-3/h5-7,13,22H,4,8-10H2,1-3H3,(H,21,25).
What are the key properties of ethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate?
ethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate has a molecular weight of 383.40 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate is sourced from PubChem (CID 69116797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).