(4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C22H25F3N6O3 — CID 170784903

IUPAC(4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC4(CC(Cc5cnc6nc(C(F)(F)F)[nH]c6c5)C4)C3)C[C@H]2N1
InChIInChI=1S/C22H25F3N6O3/c23-22(24,25)19-28-14-4-12(7-26-18(14)29-19)3-13-5-21(6-13)10-31(11-21)20(33)30-2-1-16-15(8-30)27-17(32)9-34-16/h4,7,13,15-16H,1-3,5-6,8-11H2,(H,27,32)(H,26,28,29)/t15-,16+/m1/s1
InChIKeyZJESJKMZUFBQGT-CVEARBPZSA-N
MW478.48 g/mol
LogP1.94
Rot. Bonds2

About (4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 170784903) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is (4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID170784903
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Name(4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC4(CC(Cc5cnc6nc(C(F)(F)F)[nH]c6c5)C4)C3)C[C@H]2N1
InChIInChI=1S/C22H25F3N6O3/c23-22(24,25)19-28-14-4-12(7-26-18(14)29-19)3-13-5-21(6-13)10-31(11-21)20(33)30-2-1-16-15(8-30)27-17(32)9-34-16/h4,7,13,15-16H,1-3,5-6,8-11H2,(H,27,32)(H,26,28,29)/t15-,16+/m1/s1
InChIKeyZJESJKMZUFBQGT-CVEARBPZSA-N
XLogP1.94
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

cyclopropyl 6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 155399577
1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone
CID 90412517
US11098041, Example 90
CID 121249743
4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-yl]morpholin-3-one
CID 135331310
(2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 54576475
N-(6-(6-amino-5-(trifluoromethyl)pyridin-3-yl)imidazo[1,2-a]pyridin-2-yl)-2-(piperidin-4-yloxy)acetamide
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N-(6-(6-amino-5-(trifluoromethyl)pyridin-3-yl)imidazo[1,2-a]pyridin-2-yl)-2-(1-ethylpiperidin-4-yloxy)acetamide
CID 59251981
3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one
CID 66551531
(2R)-1-[4-[(1R)-1-[[5-amino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-hydroxy-3-methylbutan-1-one
CID 68188628
3-amino-1-[4-[(1R)-1-[[5-amino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 68188643
(2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 71084806
(2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate
CID 87652490

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 170784903) is (4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CC4(CC(Cc5cnc6nc(C(F)(F)F)[nH]c6c5)C4)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is ZJESJKMZUFBQGT-CVEARBPZSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c23-22(24,25)19-28-14-4-12(7-26-18(14)29-19)3-13-5-21(6-13)10-31(11-21)20(33)30-2-1-16-15(8-30)27-17(32)9-34-16/h4,7,13,15-16H,1-3,5-6,8-11H2,(H,27,32)(H,26,28,29)/t15-,16+/m1/s1.
What are the key properties of (4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 478.48 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[6-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 170784903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).