1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol

C19H21F2N7O — CID 139359745

IUPAC1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol
SMILESOC1CCCC2C1NCCN2c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
InChIInChI=1S/C19H21F2N7O/c20-19(21)11-4-5-16-23-9-14(28(16)26-11)12-8-17(25-10-24-12)27-7-6-22-18-13(27)2-1-3-15(18)29/h4-5,8-10,13,15,18-19,22,29H,1-3,6-7H2
InChIKeyUCHAQTGANVAWKO-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.82
Rot. Bonds3

About 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol

1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol (PubChem CID 139359745) has the molecular formula C19H21F2N7O and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol.

Molecular Properties

Compound Name1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol
PubChem CID139359745
Molecular FormulaC19H21F2N7O
Molecular Weight401.42 g/mol
Exact Mass401.18
IUPAC Name1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol
SMILESOC1CCCC2C1NCCN2c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
InChIInChI=1S/C19H21F2N7O/c20-19(21)11-4-5-16-23-9-14(28(16)26-11)12-8-17(25-10-24-12)27-7-6-22-18-13(27)2-1-3-15(18)29/h4-5,8-10,13,15,18-19,22,29H,1-3,6-7H2
InChIKeyUCHAQTGANVAWKO-UHFFFAOYSA-N
XLogP1.82
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol with MolForge

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Related Compounds

1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-sulfonamide
CID 139359449
[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane
CID 162574135
[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
CID 139359497
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 139359592
N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperazin-2-yl]methyl]methanesulfonamide
CID 139359352
4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 139359421
3-[6-(2,8-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine
CID 139343571
3-[6-(2,6-diazaspiro[3.5]nonan-6-yl)pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazine
CID 139357686
6-(difluoromethyl)-3-[6-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 139357615
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]methyl]methanesulfonamide
CID 139358279
[(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol
CID 139359373
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide
CID 139359615

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol?
The IUPAC name of 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol (CID 139359745) is 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol.
What is the SMILES notation for 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol?
The canonical SMILES for 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol is OC1CCCC2C1NCCN2c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.
What is the InChIKey of 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol?
The InChIKey is UCHAQTGANVAWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O/c20-19(21)11-4-5-16-23-9-14(28(16)26-11)12-8-17(25-10-24-12)27-7-6-22-18-13(27)2-1-3-15(18)29/h4-5,8-10,13,15,18-19,22,29H,1-3,6-7H2.
What are the key properties of 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol?
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol has a molecular weight of 401.42 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol is sourced from PubChem (CID 139359745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).