1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide

C18H19F2N7O3S — CID 139343376

IUPAC1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1
InChIInChI=1S/C18H19F2N7O3S/c1-31(29,30)25-18(28)11-3-2-6-26(9-11)16-7-13(22-10-23-16)14-8-21-15-5-4-12(17(19)20)24-27(14)15/h4-5,7-8,10-11,17H,2-3,6,9H2,1H3,(H,25,28)
InChIKeyWXOHAVLKXXKLHE-UHFFFAOYSA-N
MW451.46 g/mol
LogP1.42
Rot. Bonds5

About 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide

1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide (PubChem CID 139343376) has the molecular formula C18H19F2N7O3S and a molecular weight of 451.46 g/mol. Its IUPAC name is 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide
PubChem CID139343376
Molecular FormulaC18H19F2N7O3S
Molecular Weight451.46 g/mol
Exact Mass451.12
IUPAC Name1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1
InChIInChI=1S/C18H19F2N7O3S/c1-31(29,30)25-18(28)11-3-2-6-26(9-11)16-7-13(22-10-23-16)14-8-21-15-5-4-12(17(19)20)24-27(14)15/h4-5,7-8,10-11,17H,2-3,6,9H2,1H3,(H,25,28)
InChIKeyWXOHAVLKXXKLHE-UHFFFAOYSA-N
XLogP1.42
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide (CID 139343376) is 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)NC(=O)C1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1.
What is the InChIKey of 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is WXOHAVLKXXKLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7O3S/c1-31(29,30)25-18(28)11-3-2-6-26(9-11)16-7-13(22-10-23-16)14-8-21-15-5-4-12(17(19)20)24-27(14)15/h4-5,7-8,10-11,17H,2-3,6,9H2,1H3,(H,25,28).
What are the key properties of 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide?
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 451.46 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 139343376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).