tert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate

C23H27F2N7O2 — CID 139343732

IUPACtert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(C1)CN(c1cc(-c3cnc4ccc(C(F)F)nn34)ncn1)C2
InChIInChI=1S/C23H27F2N7O2/c1-22(2,3)34-21(33)30-8-4-7-23(11-30)12-31(13-23)19-9-16(27-14-28-19)17-10-26-18-6-5-15(20(24)25)29-32(17)18/h5-6,9-10,14,20H,4,7-8,11-13H2,1-3H3
InChIKeyIMNFTYGESJVWLB-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate

tert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate (PubChem CID 139343732) has the molecular formula C23H27F2N7O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is tert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
PubChem CID139343732
Molecular FormulaC23H27F2N7O2
Molecular Weight471.51 g/mol
Exact Mass471.22
IUPAC Nametert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(C1)CN(c1cc(-c3cnc4ccc(C(F)F)nn34)ncn1)C2
InChIInChI=1S/C23H27F2N7O2/c1-22(2,3)34-21(33)30-8-4-7-23(11-30)12-31(13-23)19-9-16(27-14-28-19)17-10-26-18-6-5-15(20(24)25)29-32(17)18/h5-6,9-10,14,20H,4,7-8,11-13H2,1-3H3
InChIKeyIMNFTYGESJVWLB-UHFFFAOYSA-N
XLogP3.96
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 139359551
N-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperidin-3-yl]methanesulfonamide
CID 139359326
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
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]cyclopropanecarboxamide
CID 139359424
N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide
CID 139343828
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]-2-[(dimethylsulfamoylamino)methyl]morpholine
CID 139359533
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
[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium
CID 152856560
6-(difluoromethyl)-3-[6-[3-[(sulfinatoamino)methyl]piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 139357894

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The IUPAC name of tert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate (CID 139343732) is tert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate is CC(C)(C)OC(=O)N1CCCC2(C1)CN(c1cc(-c3cnc4ccc(C(F)F)nn34)ncn1)C2.
What is the InChIKey of tert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The InChIKey is IMNFTYGESJVWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N7O2/c1-22(2,3)34-21(33)30-8-4-7-23(11-30)12-31(13-23)19-9-16(27-14-28-19)17-10-26-18-6-5-15(20(24)25)29-32(17)18/h5-6,9-10,14,20H,4,7-8,11-13H2,1-3H3.
What are the key properties of tert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?
tert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-8-carboxylate is sourced from PubChem (CID 139343732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).