N-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide

C18H21F2N7O2S — CID 139343633

IUPACN-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide
SMILESC[C@H]1C[C@@H](NS(C)(=O)=O)CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1
InChIInChI=1S/C18H21F2N7O2S/c1-11-5-12(25-30(2,28)29)9-26(8-11)17-6-14(22-10-23-17)15-7-21-16-4-3-13(18(19)20)24-27(15)16/h3-4,6-7,10-12,18,25H,5,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyYLECLYSCBLDGNH-NWDGAFQWSA-N
MW437.48 g/mol
LogP1.89
Rot. Bonds5

About N-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide

N-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide (PubChem CID 139343633) has the molecular formula C18H21F2N7O2S and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide
PubChem CID139343633
Molecular FormulaC18H21F2N7O2S
Molecular Weight437.48 g/mol
Exact Mass437.14
IUPAC NameN-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide
SMILESC[C@H]1C[C@@H](NS(C)(=O)=O)CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1
InChIInChI=1S/C18H21F2N7O2S/c1-11-5-12(25-30(2,28)29)9-26(8-11)17-6-14(22-10-23-17)15-7-21-16-4-3-13(18(19)20)24-27(15)16/h3-4,6-7,10-12,18,25H,5,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyYLECLYSCBLDGNH-NWDGAFQWSA-N
XLogP1.89
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide (CID 139343633) is N-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide is C[C@H]1C[C@@H](NS(C)(=O)=O)CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1.
What is the InChIKey of N-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide?
The InChIKey is YLECLYSCBLDGNH-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H21F2N7O2S/c1-11-5-12(25-30(2,28)29)9-26(8-11)17-6-14(22-10-23-17)15-7-21-16-4-3-13(18(19)20)24-27(15)16/h3-4,6-7,10-12,18,25H,5,8-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of N-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide?
N-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide has a molecular weight of 437.48 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 139343633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).