(4aR,8aS)-6-[6-[[2-(trifluoromethyl)imidazo[1,2-a]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

C23H26F3N5O3 — CID 170784873

IUPAC(4aR,8aS)-6-[6-[[2-(trifluoromethyl)imidazo[1,2-a]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(Cc5ccc6nc(C(F)(F)F)cn6c5)C4)C3)C[C@H]2N1
InChIInChI=1S/C23H26F3N5O3/c24-23(25,26)18-10-30-8-14(1-2-19(30)28-18)5-15-6-22(7-15)12-31(13-22)21(33)29-4-3-17-16(9-29)27-20(32)11-34-17/h1-2,8,10,15-17H,3-7,9,11-13H2,(H,27,32)/t16-,17+/m1/s1
InChIKeyKSLVPEZVKINXLX-SJORKVTESA-N
MW477.49 g/mol
LogP2.32
Rot. Bonds2

About (4aR,8aS)-6-[6-[[2-(trifluoromethyl)imidazo[1,2-a]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)imidazo[1,2-a]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 170784873) has the molecular formula C23H26F3N5O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is (4aR,8aS)-6-[6-[[2-(trifluoromethyl)imidazo[1,2-a]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)imidazo[1,2-a]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 CID170784873
Molecular FormulaC23H26F3N5O3
Molecular Weight477.49 g/mol
Exact Mass477.20
IUPAC Name(4aR,8aS)-6-[6-[[2-(trifluoromethyl)imidazo[1,2-a]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(Cc5ccc6nc(C(F)(F)F)cn6c5)C4)C3)C[C@H]2N1
InChIInChI=1S/C23H26F3N5O3/c24-23(25,26)18-10-30-8-14(1-2-19(30)28-18)5-15-6-22(7-15)12-31(13-22)21(33)29-4-3-17-16(9-29)27-20(32)11-34-17/h1-2,8,10,15-17H,3-7,9,11-13H2,(H,27,32)/t16-,17+/m1/s1
InChIKeyKSLVPEZVKINXLX-SJORKVTESA-N
XLogP2.32
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[6-[[2-(trifluoromethyl)imidazo[1,2-a]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

1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766753
US10513523, Example 11
CID 154732875
(2S,6R)-6-methyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]morpholine-2-carboxamide
CID 139344504
(2S,6S)-6-methyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]morpholine-2-carboxamide
CID 139344544
(2R,6S)-6-methyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]morpholine-2-carboxamide
CID 139344670
2-hydroxy-N-[(3S,5S)-5-hydroxy-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetamide
CID 139344769
(2S)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]morpholine-2-carboxamide
CID 139344785
(2R)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]morpholine-2-carboxamide
CID 139344843
(2R,6R)-6-methyl-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine-2-carboxamide
CID 139357106
US11058688, Example 66
CID 139530318
US10071974, Example 104
CID 121346557
1-[3-[7-[(E)-C-methyl-N-(3-morpholin-4-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 49784812

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[6-[[2-(trifluoromethyl)imidazo[1,2-a]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)imidazo[1,2-a]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 170784873) is (4aR,8aS)-6-[6-[[2-(trifluoromethyl)imidazo[1,2-a]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)imidazo[1,2-a]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)imidazo[1,2-a]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(Cc5ccc6nc(C(F)(F)F)cn6c5)C4)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[6-[[2-(trifluoromethyl)imidazo[1,2-a]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 KSLVPEZVKINXLX-SJORKVTESA-N. The full InChI is InChI=1S/C23H26F3N5O3/c24-23(25,26)18-10-30-8-14(1-2-19(30)28-18)5-15-6-22(7-15)12-31(13-22)21(33)29-4-3-17-16(9-29)27-20(32)11-34-17/h1-2,8,10,15-17H,3-7,9,11-13H2,(H,27,32)/t16-,17+/m1/s1.
What are the key properties of (4aR,8aS)-6-[6-[[2-(trifluoromethyl)imidazo[1,2-a]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)imidazo[1,2-a]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 477.49 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[6-[[2-(trifluoromethyl)imidazo[1,2-a]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 170784873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).