N-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide

C19H23F2N7O2S — CID 139343913

IUPACN-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide
SMILESC[C@@H]1[C@H](CNS(C)(=O)=O)CCCN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
InChIInChI=1S/C19H23F2N7O2S/c1-12-13(9-25-31(2,29)30)4-3-7-27(12)18-8-15(23-11-24-18)16-10-22-17-6-5-14(19(20)21)26-28(16)17/h5-6,8,10-13,19,25H,3-4,7,9H2,1-2H3/t12-,13+/m1/s1
InChIKeyAMXGKLYKGNAONQ-OLZOCXBDSA-N
MW451.50 g/mol
LogP2.28
Rot. Bonds6

About N-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide

N-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide (PubChem CID 139343913) has the molecular formula C19H23F2N7O2S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide
PubChem CID139343913
Molecular FormulaC19H23F2N7O2S
Molecular Weight451.50 g/mol
Exact Mass451.16
IUPAC NameN-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide
SMILESC[C@@H]1[C@H](CNS(C)(=O)=O)CCCN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
InChIInChI=1S/C19H23F2N7O2S/c1-12-13(9-25-31(2,29)30)4-3-7-27(12)18-8-15(23-11-24-18)16-10-22-17-6-5-14(19(20)21)26-28(16)17/h5-6,8,10-13,19,25H,3-4,7,9H2,1-2H3/t12-,13+/m1/s1
InChIKeyAMXGKLYKGNAONQ-OLZOCXBDSA-N
XLogP2.28
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide (CID 139343913) is N-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide is C[C@@H]1[C@H](CNS(C)(=O)=O)CCCN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.
What is the InChIKey of N-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is AMXGKLYKGNAONQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H23F2N7O2S/c1-12-13(9-25-31(2,29)30)4-3-7-27(12)18-8-15(23-11-24-18)16-10-22-17-6-5-14(19(20)21)26-28(16)17/h5-6,8,10-13,19,25H,3-4,7,9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of N-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide?
N-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 451.50 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139343913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).