N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide

C22H29F2N7O3 — CID 170785006

IUPACN'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide
SMILESCC(F)(F)/C(N)=N/c1ncc(CC2CC3(C2)CN(C(=O)N2CC[C@@H]4OCC(=O)N[C@@H]4C2)C3)cn1
InChIInChI=1S/C22H29F2N7O3/c1-21(23,24)18(25)29-19-26-7-14(8-27-19)4-13-5-22(6-13)11-31(12-22)20(33)30-3-2-16-15(9-30)28-17(32)10-34-16/h7-8,13,15-16H,2-6,9-12H2,1H3,(H,28,32)(H2,25,26,27,29)/t15-,16+/m1/s1
InChIKeyPNJUAABCXCNNJX-CVEARBPZSA-N
MW477.52 g/mol
LogP1.08
Rot. Bonds4

About N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide

N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide (PubChem CID 170785006) has the molecular formula C22H29F2N7O3 and a molecular weight of 477.52 g/mol. Its IUPAC name is N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide.

Molecular Properties

Compound NameN'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide
PubChem CID170785006
Molecular FormulaC22H29F2N7O3
Molecular Weight477.52 g/mol
Exact Mass477.23
IUPAC NameN'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide
SMILESCC(F)(F)/C(N)=N/c1ncc(CC2CC3(C2)CN(C(=O)N2CC[C@@H]4OCC(=O)N[C@@H]4C2)C3)cn1
InChIInChI=1S/C22H29F2N7O3/c1-21(23,24)18(25)29-19-26-7-14(8-27-19)4-13-5-22(6-13)11-31(12-22)20(33)30-3-2-16-15(9-30)28-17(32)10-34-16/h7-8,13,15-16H,2-6,9-12H2,1H3,(H,28,32)(H2,25,26,27,29)/t15-,16+/m1/s1
InChIKeyPNJUAABCXCNNJX-CVEARBPZSA-N
XLogP1.08
TPSA126.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide with MolForge

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Related Compounds

2-[[3-(Methylamino)-1-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methoxy]acetaldehyde
CID 168204715
2-[6-[[2-(Trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-8-oxa-2,5-diazaspiro[3.5]nonan-6-one
CID 168205182
2-[4-[[2-(Trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-8-oxa-2,5-diazaspiro[3.5]nonan-6-one
CID 169691703
(4aR,8aS)-6-[6-[difluoro-[2-(trifluoromethyl)pyrimidin-5-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 170784709
(4aR,8aS)-6-[6-[[6-(trifluoromethyl)pyrimidin-4-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 170784725
(4aS,8aR)-6-[6-[[5-(trifluoromethyl)pyrimidin-2-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 170784756
(4aR,8aS)-6-[6-[[2-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-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 170784805
(4aR,8aS)-6-[6-[[5-(trifluoromethyl)pyrimidin-2-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 170784842
(4aR,8aS)-6-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-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 170784848
(4aR,8aS)-6-[6-[[2-(trifluoromethyl)pyrimidin-5-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 170784866
(4aR,8aS)-6-[6-[difluoro-[5-(trifluoromethyl)pyrimidin-2-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 170784940
(4aR,8aS)-6-[6-[[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-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 170784982

Frequently Asked Questions

What is the IUPAC name of N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide?
The IUPAC name of N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide (CID 170785006) is N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide.
What is the SMILES notation for N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide?
The canonical SMILES for N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide is CC(F)(F)/C(N)=N/c1ncc(CC2CC3(C2)CN(C(=O)N2CC[C@@H]4OCC(=O)N[C@@H]4C2)C3)cn1.
What is the InChIKey of N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide?
The InChIKey is PNJUAABCXCNNJX-CVEARBPZSA-N. The full InChI is InChI=1S/C22H29F2N7O3/c1-21(23,24)18(25)29-19-26-7-14(8-27-19)4-13-5-22(6-13)11-31(12-22)20(33)30-3-2-16-15(9-30)28-17(32)10-34-16/h7-8,13,15-16H,2-6,9-12H2,1H3,(H,28,32)(H2,25,26,27,29)/t15-,16+/m1/s1.
What are the key properties of N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide?
N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide has a molecular weight of 477.52 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide is sourced from PubChem (CID 170785006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).