N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide

C100H115F20N35O10S5 — CID 161124523

IUPACN-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide
SMILESCC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.CC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.CC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.CC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.CC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
InChIInChI=1S/5C20H23F4N7O2S/c5*1-11-9-30(12(2)13(20(11,23)24)7-28-34(3,32)33)18-6-15(26-10-27-18)16-8-25-17-5-4-14(19(21)22)29-31(16)17/h5*4-6,8,10-13,19,28H,7,9H2,1-3H3
InChIKeyULJPNIOBILVCHP-UHFFFAOYSA-N
MW2507.55 g/mol
LogP13.85
Rot. Bonds30

About N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide

N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide (PubChem CID 161124523) has the molecular formula C100H115F20N35O10S5 and a molecular weight of 2507.55 g/mol. Its IUPAC name is N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide
PubChem CID161124523
Molecular FormulaC100H115F20N35O10S5
Molecular Weight2507.55 g/mol
Exact Mass2505.79
IUPAC NameN-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide
SMILESCC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.CC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.CC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.CC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.CC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
InChIInChI=1S/5C20H23F4N7O2S/c5*1-11-9-30(12(2)13(20(11,23)24)7-28-34(3,32)33)18-6-15(26-10-27-18)16-8-25-17-5-4-14(19(21)22)29-31(16)17/h5*4-6,8,10-13,19,28H,7,9H2,1-3H3
InChIKeyULJPNIOBILVCHP-UHFFFAOYSA-N
XLogP13.85
TPSA526.90 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds30
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002507.55
LogP ≤ 513.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide (CID 161124523) is N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide is CC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.CC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.CC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.CC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.CC1C(CNS(C)(=O)=O)C(F)(F)C(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.
What is the InChIKey of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is ULJPNIOBILVCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/5C20H23F4N7O2S/c5*1-11-9-30(12(2)13(20(11,23)24)7-28-34(3,32)33)18-6-15(26-10-27-18)16-8-25-17-5-4-14(19(21)22)29-31(16)17/h5*4-6,8,10-13,19,28H,7,9H2,1-3H3.
What are the key properties of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide?
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 2507.55 g/mol, XLogP of 13.85, 30 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 161124523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).