N-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide

C20H21F4N7O2S — CID 139343217

IUPACN-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC2(CC2)C1(F)F
InChIInChI=1S/C20H21F4N7O2S/c1-34(32,33)28-7-12-9-30(10-19(4-5-19)20(12,23)24)17-6-14(26-11-27-17)15-8-25-16-3-2-13(18(21)22)29-31(15)16/h2-3,6,8,11-12,18,28H,4-5,7,9-10H2,1H3
InChIKeyNIYPPRBPIPHZCI-UHFFFAOYSA-N
MW499.49 g/mol
LogP2.52
Rot. Bonds6

About N-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide

N-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide (PubChem CID 139343217) has the molecular formula C20H21F4N7O2S and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide
PubChem CID139343217
Molecular FormulaC20H21F4N7O2S
Molecular Weight499.49 g/mol
Exact Mass499.14
IUPAC NameN-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC2(CC2)C1(F)F
InChIInChI=1S/C20H21F4N7O2S/c1-34(32,33)28-7-12-9-30(10-19(4-5-19)20(12,23)24)17-6-14(26-11-27-17)15-8-25-16-3-2-13(18(21)22)29-31(15)16/h2-3,6,8,11-12,18,28H,4-5,7,9-10H2,1H3
InChIKeyNIYPPRBPIPHZCI-UHFFFAOYSA-N
XLogP2.52
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide (CID 139343217) is N-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC2(CC2)C1(F)F.
What is the InChIKey of N-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide?
The InChIKey is NIYPPRBPIPHZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N7O2S/c1-34(32,33)28-7-12-9-30(10-19(4-5-19)20(12,23)24)17-6-14(26-11-27-17)15-8-25-16-3-2-13(18(21)22)29-31(15)16/h2-3,6,8,11-12,18,28H,4-5,7,9-10H2,1H3.
What are the key properties of N-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide?
N-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide has a molecular weight of 499.49 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-8,8-difluoro-5-azaspiro[2.5]octan-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139343217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).