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

C18H21F2N7O3S — CID 139343270

IUPACN-[(1R)-1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]ethyl]methanesulfonamide
SMILESC[C@@H](NS(C)(=O)=O)[C@@H]1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CCO1
InChIInChI=1S/C18H21F2N7O3S/c1-11(25-31(2,28)29)15-9-26(5-6-30-15)17-7-13(22-10-23-17)14-8-21-16-4-3-12(18(19)20)24-27(14)16/h3-4,7-8,10-11,15,18,25H,5-6,9H2,1-2H3/t11-,15+/m1/s1
InChIKeyRYZJVPPBMUCDCG-ABAIWWIYSA-N
MW453.48 g/mol
LogP1.27
Rot. Bonds6

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

N-[(1R)-1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]ethyl]methanesulfonamide (PubChem CID 139343270) has the molecular formula C18H21F2N7O3S and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[(1R)-1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]ethyl]methanesulfonamide
PubChem CID139343270
Molecular FormulaC18H21F2N7O3S
Molecular Weight453.48 g/mol
Exact Mass453.14
IUPAC NameN-[(1R)-1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]ethyl]methanesulfonamide
SMILESC[C@@H](NS(C)(=O)=O)[C@@H]1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CCO1
InChIInChI=1S/C18H21F2N7O3S/c1-11(25-31(2,28)29)15-9-26(5-6-30-15)17-7-13(22-10-23-17)14-8-21-16-4-3-12(18(19)20)24-27(14)16/h3-4,7-8,10-11,15,18,25H,5-6,9H2,1-2H3/t11-,15+/m1/s1
InChIKeyRYZJVPPBMUCDCG-ABAIWWIYSA-N
XLogP1.27
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1R)-1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]ethyl]methanesulfonamide (CID 139343270) is N-[(1R)-1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1R)-1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1R)-1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]ethyl]methanesulfonamide is C[C@@H](NS(C)(=O)=O)[C@@H]1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CCO1.
What is the InChIKey of N-[(1R)-1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]ethyl]methanesulfonamide?
The InChIKey is RYZJVPPBMUCDCG-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H21F2N7O3S/c1-11(25-31(2,28)29)15-9-26(5-6-30-15)17-7-13(22-10-23-17)14-8-21-16-4-3-12(18(19)20)24-27(14)16/h3-4,7-8,10-11,15,18,25H,5-6,9H2,1-2H3/t11-,15+/m1/s1.
What are the key properties of N-[(1R)-1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]ethyl]methanesulfonamide?
N-[(1R)-1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]ethyl]methanesulfonamide has a molecular weight of 453.48 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 139343270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).