5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C20H20F5N5O2 — CID 178041601

IUPAC5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESCC1CN(c2cc(C(C)(F)F)cc(-c3ccnc4c3C(C(F)(F)F)OC(=O)N4)n2)CCN1
InChIInChI=1S/C20H20F5N5O2/c1-10-9-30(6-5-26-10)14-8-11(19(2,21)22)7-13(28-14)12-3-4-27-17-15(12)16(20(23,24)25)32-18(31)29-17/h3-4,7-8,10,16,26H,5-6,9H2,1-2H3,(H,27,29,31)
InChIKeyMWPLZXCFKZYSET-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.22
Rot. Bonds3

About 5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178041601) has the molecular formula C20H20F5N5O2 and a molecular weight of 457.40 g/mol. Its IUPAC name is 5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
PubChem CID178041601
Molecular FormulaC20H20F5N5O2
Molecular Weight457.40 g/mol
Exact Mass457.15
IUPAC Name5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESCC1CN(c2cc(C(C)(F)F)cc(-c3ccnc4c3C(C(F)(F)F)OC(=O)N4)n2)CCN1
InChIInChI=1S/C20H20F5N5O2/c1-10-9-30(6-5-26-10)14-8-11(19(2,21)22)7-13(28-14)12-3-4-27-17-15(12)16(20(23,24)25)32-18(31)29-17/h3-4,7-8,10,16,26H,5-6,9H2,1-2H3,(H,27,29,31)
InChIKeyMWPLZXCFKZYSET-UHFFFAOYSA-N
XLogP4.22
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one with MolForge

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Related Compounds

(4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042408
5-[4-(2-fluoro-3-methylbutan-2-yl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041710
(4R)-5-[4-methyl-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041608
(4R)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042084
5-[6-(6-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041923
(4R)-5-[4-(1,1-difluoroethyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042363
5-[6-[(2R)-2-cyclopropylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041853
5-[6-(2-cyclopropylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042097
5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041615
5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041844
(4R)-5-[6-(4-methylpiperidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041420
5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041801

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of 5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 178041601) is 5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.
What is the SMILES notation for 5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for 5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is CC1CN(c2cc(C(C)(F)F)cc(-c3ccnc4c3C(C(F)(F)F)OC(=O)N4)n2)CCN1.
What is the InChIKey of 5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is MWPLZXCFKZYSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N5O2/c1-10-9-30(6-5-26-10)14-8-11(19(2,21)22)7-13(28-14)12-3-4-27-17-15(12)16(20(23,24)25)32-18(31)29-17/h3-4,7-8,10,16,26H,5-6,9H2,1-2H3,(H,27,29,31).
What are the key properties of 5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 457.40 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).