6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C22H27N9O5S — CID 166584870

About 6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 166584870) has the molecular formula C22H27N9O5S and a molecular weight of 532.60 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
• PubChem CID: 166584870
• Molecular Formula: C22H27N9O5S
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.20
• IUPAC Name: 6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
• SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnn(CCNS(C)(=O)=O)n2)c1OC
• InChI: InChI=1S/C22H27N9O5S/c1-23-22(33)19-16(11-18(28-29-19)27-21(32)13-7-8-13)26-15-6-4-5-14(20(15)36-2)17-12-24-31(30-17)10-9-25-37(3,34)35/h4-6,11-13,25H,7-10H2,1-3H3,(H,23,33)(H2,26,27,28,32)/i1D3
• InChIKey: ALXLOEKFUPOHIQ-FIBGUPNXSA-N
• XLogP: 0.74
• TPSA: 182.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 166584870) is 6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnn(CCNS(C)(=O)=O)n2)c1OC.

What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The InChIKey is ALXLOEKFUPOHIQ-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H27N9O5S/c1-23-22(33)19-16(11-18(28-29-19)27-21(32)13-7-8-13)26-15-6-4-5-14(20(15)36-2)17-12-24-31(30-17)10-9-25-37(3,34)35/h4-6,11-13,25H,7-10H2,1-3H3,(H,23,33)(H2,26,27,28,32)/i1D3.

What are the key properties of 6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 0.74, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 166584870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).