tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate

C28H33F2N5O5S — CID 178166949

About tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 178166949) has the molecular formula C28H33F2N5O5S and a molecular weight of 589.67 g/mol. Its IUPAC name is tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 178166949
• Molecular Formula: C28H33F2N5O5S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.22
• IUPAC Name: tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC1C=C(c2cc(S(=O)(=O)NC3(C)CC3)cc3c(-c4ccc(C(F)F)nn4)noc23)CC(C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H33F2N5O5S/c1-15-11-17(12-16(2)35(15)26(36)39-27(3,4)5)19-13-18(41(37,38)34-28(6)9-10-28)14-20-23(33-40-24(19)20)21-7-8-22(25(29)30)32-31-21/h7-8,11,13-16,25,34H,9-10,12H2,1-6H3
• InChIKey: OMMLQTAKTOGIBF-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 127.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 178166949) is tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1C=C(c2cc(S(=O)(=O)NC3(C)CC3)cc3c(-c4ccc(C(F)F)nn4)noc23)CC(C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is OMMLQTAKTOGIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O5S/c1-15-11-17(12-16(2)35(15)26(36)39-27(3,4)5)19-13-18(41(37,38)34-28(6)9-10-28)14-20-23(33-40-24(19)20)21-7-8-22(25(29)30)32-31-21/h7-8,11,13-16,25,34H,9-10,12H2,1-6H3.

What are the key properties of tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 589.67 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[6-(difluoromethyl)pyridazin-3-yl]-5-[(1-methylcyclopropyl)sulfamoyl]-1,2-benzoxazol-7-yl]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 178166949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).