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

C18H20F2N8O2S — CID 139359449

IUPAC1-[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
SMILESNS(=O)(=O)N1CC2CCCN(c3cc(-c4cnc5ccc(C(F)F)nn45)ncn3)C2C1
InChIInChI=1S/C18H20F2N8O2S/c19-18(20)12-3-4-16-22-7-14(28(16)25-12)13-6-17(24-10-23-13)27-5-1-2-11-8-26(9-15(11)27)31(21,29)30/h3-4,6-7,10-11,15,18H,1-2,5,8-9H2,(H2,21,29,30)
InChIKeyGEJJSPLETRSMJO-UHFFFAOYSA-N
MW450.48 g/mol
LogP1.23
Rot. Bonds4

About 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

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 (PubChem CID 139359449) has the molecular formula C18H20F2N8O2S and a molecular weight of 450.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID139359449
Molecular FormulaC18H20F2N8O2S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name1-[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
SMILESNS(=O)(=O)N1CC2CCCN(c3cc(-c4cnc5ccc(C(F)F)nn45)ncn3)C2C1
InChIInChI=1S/C18H20F2N8O2S/c19-18(20)12-3-4-16-22-7-14(28(16)25-12)13-6-17(24-10-23-13)27-5-1-2-11-8-26(9-15(11)27)31(21,29)30/h3-4,6-7,10-11,15,18H,1-2,5,8-9H2,(H2,21,29,30)
InChIKeyGEJJSPLETRSMJO-UHFFFAOYSA-N
XLogP1.23
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
[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
6-(difluoromethyl)-3-[6-[3-(ethylsulfonylmethyl)piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 146887524
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 139359592
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide
CID 139359615
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
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]methyl]methanesulfonamide
CID 139358279
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]oxetane-3-sulfonamide
CID 139357557
[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
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]cyclopropanecarboxamide
CID 139359424
6-(difluoromethyl)-3-[6-[3-[(sulfinatoamino)methyl]piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 139357894
2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 139359551

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,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-sulfonamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NS(=O)(=O)N1CC2CCCN(c3cc(-c4cnc5ccc(C(F)F)nn45)ncn3)C2C1.
What is the InChIKey of 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?
The InChIKey is GEJJSPLETRSMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N8O2S/c19-18(20)12-3-4-16-22-7-14(28(16)25-12)13-6-17(24-10-23-13)27-5-1-2-11-8-26(9-15(11)27)31(21,29)30/h3-4,6-7,10-11,15,18H,1-2,5,8-9H2,(H2,21,29,30).
What are the key properties of 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?
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 has a molecular weight of 450.48 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 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,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-sulfonamide is sourced from PubChem (CID 139359449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).