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Methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate

C22H26N8O5S — CID 151235096

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)(C)NC(=O)OC)cn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C22H26N8O5S/c1-22(2,28-21(32)35-4)13-8-9-16(25-12-13)27-17-11-14(18(30-29-17)20(31)23-3)26-19-15(36(5,33)34)7-6-10-24-19/h6-12H,1-5H3,(H,23,31)(H,28,32)(H2,24,25,26,27,29)/i3D3
InChIKeyNPCIXOFSFZVYAJ-HPRDVNIFSA-N
MW517.59 g/mol
LogP2.11
Rot. Bonds9

About Methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate

Methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate (PubChem CID 151235096) has the molecular formula C22H26N8O5S and a molecular weight of 517.59 g/mol. Its IUPAC name is methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound NameMethyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate
PubChem CID151235096
Molecular FormulaC22H26N8O5S
Molecular Weight517.59 g/mol
Exact Mass517.19
IUPAC Namemethyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)(C)NC(=O)OC)cn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C22H26N8O5S/c1-22(2,28-21(32)35-4)13-8-9-16(25-12-13)27-17-11-14(18(30-29-17)20(31)23-3)26-19-15(36(5,33)34)7-6-10-24-19/h6-12H,1-5H3,(H,23,31)(H,28,32)(H2,24,25,26,27,29)/i3D3
InChIKeyNPCIXOFSFZVYAJ-HPRDVNIFSA-N
XLogP2.11
TPSA177.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of Methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of Methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate (CID 151235096) is methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for Methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for Methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)(C)NC(=O)OC)cn2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of Methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate?
The InChIKey is NPCIXOFSFZVYAJ-HPRDVNIFSA-N. The full InChI is InChI=1S/C22H26N8O5S/c1-22(2,28-21(32)35-4)13-8-9-16(25-12-13)27-17-11-14(18(30-29-17)20(31)23-3)26-19-15(36(5,33)34)7-6-10-24-19/h6-12H,1-5H3,(H,23,31)(H,28,32)(H2,24,25,26,27,29)/i3D3.
What are the key properties of Methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate?
Methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate has a molecular weight of 517.59 g/mol, XLogP of 2.11, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 151235096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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