tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate

C25H29N7O5S — CID 166584857

About tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate

tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 166584857) has the molecular formula C25H29N7O5S and a molecular weight of 542.64 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate
• PubChem CID: 166584857
• Molecular Formula: C25H29N7O5S
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.21
• IUPAC Name: tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate
• SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(NC(=O)OC(C)(C)C)s2)c1OC
• InChI: InChI=1S/C25H29N7O5S/c1-25(2,3)37-24(35)30-18-12-27-23(38-18)14-7-6-8-15(20(14)36-5)28-16-11-17(29-21(33)13-9-10-13)31-32-19(16)22(34)26-4/h6-8,11-13H,9-10H2,1-5H3,(H,26,34)(H,30,35)(H2,28,29,31,33)/i4D3
• InChIKey: KXZBAEOAQIZCNS-GKOSEXJESA-N
• XLogP: 4.41
• TPSA: 156.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate (CID 166584857) is tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(NC(=O)OC(C)(C)C)s2)c1OC.

What is the InChIKey of tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate?

The InChIKey is KXZBAEOAQIZCNS-GKOSEXJESA-N. The full InChI is InChI=1S/C25H29N7O5S/c1-25(2,3)37-24(35)30-18-12-27-23(38-18)14-7-6-8-15(20(14)36-5)28-16-11-17(29-21(33)13-9-10-13)31-32-19(16)22(34)26-4/h6-8,11-13H,9-10H2,1-5H3,(H,26,34)(H,30,35)(H2,28,29,31,33)/i4D3.

What are the key properties of tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate?

tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate has a molecular weight of 542.64 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 166584857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).