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

C18H19F2N7O3S — CID 139359421

IUPAC4-[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
SMILESCS(=O)(=O)N1CC2OCCN(c3cc(-c4cnc5ccc(C(F)F)nn45)ncn3)C2C1
InChIInChI=1S/C18H19F2N7O3S/c1-31(28,29)25-8-14-15(9-25)30-5-4-26(14)17-6-12(22-10-23-17)13-7-21-16-3-2-11(18(19)20)24-27(13)16/h2-3,6-7,10,14-15,18H,4-5,8-9H2,1H3
InChIKeyJFIQGJPCLJVKGV-UHFFFAOYSA-N
MW451.46 g/mol
LogP0.97
Rot. Bonds4

About 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

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 (PubChem CID 139359421) has the molecular formula C18H19F2N7O3S and a molecular weight of 451.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID139359421
Molecular FormulaC18H19F2N7O3S
Molecular Weight451.46 g/mol
Exact Mass451.12
IUPAC Name4-[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
SMILESCS(=O)(=O)N1CC2OCCN(c3cc(-c4cnc5ccc(C(F)F)nn45)ncn3)C2C1
InChIInChI=1S/C18H19F2N7O3S/c1-31(28,29)25-8-14-15(9-25)30-5-4-26(14)17-6-12(22-10-23-17)13-7-21-16-3-2-11(18(19)20)24-27(13)16/h2-3,6-7,10,14-15,18H,4-5,8-9H2,1H3
InChIKeyJFIQGJPCLJVKGV-UHFFFAOYSA-N
XLogP0.97
TPSA105.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N1CC2OCCN(c3cc(-c4cnc5ccc(C(F)F)nn45)ncn3)C2C1.
What is the InChIKey of 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?
The InChIKey is JFIQGJPCLJVKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7O3S/c1-31(28,29)25-8-14-15(9-25)30-5-4-26(14)17-6-12(22-10-23-17)13-7-21-16-3-2-11(18(19)20)24-27(13)16/h2-3,6-7,10,14-15,18H,4-5,8-9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 451.46 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139359421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).