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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Related Compounds

6-[(6-methylpyridazin-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 150460664
methyl N-[5-[2-(methanesulfonamido)anilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate
CID 168736586
6-[[5-(methoxymethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 151920579
6-[(5-cyclopropylpyrazin-2-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 150986956
6-[(3,3-difluorocyclobutanecarbonyl)amino]-N-methyl-4-[(3-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxamide
CID 158488350
4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 138911330
N-methyl-4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(6-propan-2-ylpyridazin-3-yl)amino]pyridazine-3-carboxamide
CID 159503943
6-acetamido-4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 160676484
6-amino-4-[(3-methylsulfanyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 138620470
4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 158922092
N-[4-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide
CID 166130713
methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate
CID 168736593

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).