methyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate

C14H14F2N6O5S — CID 166130736

IUPACmethyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)OC)cc1Nc1ncccc1S(=O)(=O)C(F)F
InChIInChI=1S/C14H14F2N6O5S/c1-17-12(23)10-7(6-9(21-22-10)20-14(24)27-2)19-11-8(4-3-5-18-11)28(25,26)13(15)16/h3-6,13H,1-2H3,(H,17,23)(H2,18,19,20,21,24)/i1D3
InChIKeyPZIVNOBQXBXEFT-FIBGUPNXSA-N
MW419.38 g/mol
LogP1.15
Rot. Bonds7

About methyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate

methyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate (PubChem CID 166130736) has the molecular formula C14H14F2N6O5S and a molecular weight of 419.38 g/mol. Its IUPAC name is methyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate
PubChem CID166130736
Molecular FormulaC14H14F2N6O5S
Molecular Weight419.38 g/mol
Exact Mass419.09
IUPAC Namemethyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)OC)cc1Nc1ncccc1S(=O)(=O)C(F)F
InChIInChI=1S/C14H14F2N6O5S/c1-17-12(23)10-7(6-9(21-22-10)20-14(24)27-2)19-11-8(4-3-5-18-11)28(25,26)13(15)16/h3-6,13H,1-2H3,(H,17,23)(H2,18,19,20,21,24)/i1D3
InChIKeyPZIVNOBQXBXEFT-FIBGUPNXSA-N
XLogP1.15
TPSA152.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate?
The IUPAC name of methyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate (CID 166130736) is methyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate.
What is the SMILES notation for methyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate?
The canonical SMILES for methyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)OC)cc1Nc1ncccc1S(=O)(=O)C(F)F.
What is the InChIKey of methyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate?
The InChIKey is PZIVNOBQXBXEFT-FIBGUPNXSA-N. The full InChI is InChI=1S/C14H14F2N6O5S/c1-17-12(23)10-7(6-9(21-22-10)20-14(24)27-2)19-11-8(4-3-5-18-11)28(25,26)13(15)16/h3-6,13H,1-2H3,(H,17,23)(H2,18,19,20,21,24)/i1D3.
What are the key properties of methyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate?
methyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate has a molecular weight of 419.38 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate is sourced from PubChem (CID 166130736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).