(4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C20H17F5N4O2 — CID 178041759

IUPAC(4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESO=C1Nc2nccc(-c3cc(C(F)(F)F)cc(C45CCNC(C4)C5)n3)c2[C@H](C(F)F)O1
InChIInChI=1S/C20H17F5N4O2/c21-16(22)15-14-11(1-3-27-17(14)29-18(30)31-15)12-5-9(20(23,24)25)6-13(28-12)19-2-4-26-10(7-19)8-19/h1,3,5-6,10,15-16,26H,2,4,7-8H2,(H,27,29,30)/t10?,15-,19?/m1/s1
InChIKeyYECFPQQLCDJGIK-ZTPDUIHDSA-N
MW440.37 g/mol
LogP4.42
Rot. Bonds3

About (4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

(4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178041759) has the molecular formula C20H17F5N4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is (4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
PubChem CID178041759
Molecular FormulaC20H17F5N4O2
Molecular Weight440.37 g/mol
Exact Mass440.13
IUPAC Name(4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESO=C1Nc2nccc(-c3cc(C(F)(F)F)cc(C45CCNC(C4)C5)n3)c2[C@H](C(F)F)O1
InChIInChI=1S/C20H17F5N4O2/c21-16(22)15-14-11(1-3-27-17(14)29-18(30)31-15)12-5-9(20(23,24)25)6-13(28-12)19-2-4-26-10(7-19)8-19/h1,3,5-6,10,15-16,26H,2,4,7-8H2,(H,27,29,30)/t10?,15-,19?/m1/s1
InChIKeyYECFPQQLCDJGIK-ZTPDUIHDSA-N
XLogP4.42
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one with MolForge

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Related Compounds

5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042065
(4R)-4-(difluoromethyl)-5-[4-(1,1-difluoropropyl)-6-[4-(fluoromethyl)piperidin-4-yl]-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042112
(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-[(2R)-2-cyclopropylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041853
(4R)-5-[6-[(4aS,7aR)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041972
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
(4R)-5-[6-(2,6-diazabicyclo[3.2.1]octan-6-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042224
5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041801
(4S)-4-methyl-5-[6-[(1S)-1-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042120
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-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041861
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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of (4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 178041759) is (4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.
What is the SMILES notation for (4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for (4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is O=C1Nc2nccc(-c3cc(C(F)(F)F)cc(C45CCNC(C4)C5)n3)c2[C@H](C(F)F)O1.
What is the InChIKey of (4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is YECFPQQLCDJGIK-ZTPDUIHDSA-N. The full InChI is InChI=1S/C20H17F5N4O2/c21-16(22)15-14-11(1-3-27-17(14)29-18(30)31-15)12-5-9(20(23,24)25)6-13(28-12)19-2-4-26-10(7-19)8-19/h1,3,5-6,10,15-16,26H,2,4,7-8H2,(H,27,29,30)/t10?,15-,19?/m1/s1.
What are the key properties of (4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
(4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 440.37 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).