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

C23H27F4N5O2 — CID 178041710

IUPAC5-[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
SMILESCC1CN(c2cc(C(C)(F)C(C)C)cc(-c3ccnc4c3C(C(F)(F)F)OC(=O)N4)n2)CCN1
InChIInChI=1S/C23H27F4N5O2/c1-12(2)22(4,24)14-9-16(30-17(10-14)32-8-7-28-13(3)11-32)15-5-6-29-20-18(15)19(23(25,26)27)34-21(33)31-20/h5-6,9-10,12-13,19,28H,7-8,11H2,1-4H3,(H,29,31,33)
InChIKeyXZPIXWCVHSKLDM-UHFFFAOYSA-N
MW481.49 g/mol
LogP4.95
Rot. Bonds4

About 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

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 (PubChem CID 178041710) has the molecular formula C23H27F4N5O2 and a molecular weight of 481.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID178041710
Molecular FormulaC23H27F4N5O2
Molecular Weight481.49 g/mol
Exact Mass481.21
IUPAC Name5-[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
SMILESCC1CN(c2cc(C(C)(F)C(C)C)cc(-c3ccnc4c3C(C(F)(F)F)OC(=O)N4)n2)CCN1
InChIInChI=1S/C23H27F4N5O2/c1-12(2)22(4,24)14-9-16(30-17(10-14)32-8-7-28-13(3)11-32)15-5-6-29-20-18(15)19(23(25,26)27)34-21(33)31-20/h5-6,9-10,12-13,19,28H,7-8,11H2,1-4H3,(H,29,31,33)
InChIKeyXZPIXWCVHSKLDM-UHFFFAOYSA-N
XLogP4.95
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
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-[(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-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041801
difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041800
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)-4-(1,1-difluoroethyl)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041509

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(c2cc(C(C)(F)C(C)C)cc(-c3ccnc4c3C(C(F)(F)F)OC(=O)N4)n2)CCN1.
What is the InChIKey of 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?
The InChIKey is XZPIXWCVHSKLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N5O2/c1-12(2)22(4,24)14-9-16(30-17(10-14)32-8-7-28-13(3)11-32)15-5-6-29-20-18(15)19(23(25,26)27)34-21(33)31-20/h5-6,9-10,12-13,19,28H,7-8,11H2,1-4H3,(H,29,31,33).
What are the key properties of 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?
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 has a molecular weight of 481.49 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178041710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).