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

C19H21F4N7O2S — CID 139343828

IUPACN-[[(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
SMILESC[C@H]1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H](CNS(C)(=O)=O)C1(F)F
InChIInChI=1S/C19H21F4N7O2S/c1-11-8-29(9-12(19(11,22)23)6-27-33(2,31)32)17-5-14(25-10-26-17)15-7-24-16-4-3-13(18(20)21)28-30(15)16/h3-5,7,10-12,18,27H,6,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyWYSMGHDESDXINU-NWDGAFQWSA-N
MW487.48 g/mol
LogP2.38
Rot. Bonds6

About 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

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 (PubChem CID 139343828) has the molecular formula C19H21F4N7O2S and a molecular weight of 487.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID139343828
Molecular FormulaC19H21F4N7O2S
Molecular Weight487.48 g/mol
Exact Mass487.14
IUPAC NameN-[[(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
SMILESC[C@H]1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H](CNS(C)(=O)=O)C1(F)F
InChIInChI=1S/C19H21F4N7O2S/c1-11-8-29(9-12(19(11,22)23)6-27-33(2,31)32)17-5-14(25-10-26-17)15-7-24-16-4-3-13(18(20)21)28-30(15)16/h3-5,7,10-12,18,27H,6,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyWYSMGHDESDXINU-NWDGAFQWSA-N
XLogP2.38
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H](CNS(C)(=O)=O)C1(F)F.
What is the InChIKey of 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?
The InChIKey is WYSMGHDESDXINU-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H21F4N7O2S/c1-11-8-29(9-12(19(11,22)23)6-27-33(2,31)32)17-5-14(25-10-26-17)15-7-24-16-4-3-13(18(20)21)28-30(15)16/h3-5,7,10-12,18,27H,6,8-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 487.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139343828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).