tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate

C36H37F3N6O5S — CID 170428897

About tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 170428897) has the molecular formula C36H37F3N6O5S and a molecular weight of 722.79 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 170428897
• Molecular Formula: C36H37F3N6O5S
• Molecular Weight: 722.79 g/mol
• Exact Mass: 722.25
• IUPAC Name: tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](N2CCOc3cc(C#N)cc(-c4ccnc5cc(Cn6ncc(C7(C(F)(F)F)CC7)cc6=O)sc45)c32)C[C@]1(C)CO
• InChI: InChI=1S/C36H37F3N6O5S/c1-33(2,3)50-32(48)44-18-23(15-34(44,4)20-46)43-9-10-49-28-12-21(16-40)11-26(30(28)43)25-5-8-41-27-14-24(51-31(25)27)19-45-29(47)13-22(17-42-45)35(6-7-35)36(37,38)39/h5,8,11-14,17,23,46H,6-7,9-10,15,18-20H2,1-4H3/t23-,34+/m0/s1
• InChIKey: IXLLPCZTEKYHRL-OHWKKVTOSA-N
• XLogP: 5.99
• TPSA: 133.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.79
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate (CID 170428897) is tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCOc3cc(C#N)cc(-c4ccnc5cc(Cn6ncc(C7(C(F)(F)F)CC7)cc6=O)sc45)c32)C[C@]1(C)CO.

What is the InChIKey of tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate?

The InChIKey is IXLLPCZTEKYHRL-OHWKKVTOSA-N. The full InChI is InChI=1S/C36H37F3N6O5S/c1-33(2,3)50-32(48)44-18-23(15-34(44,4)20-46)43-9-10-49-28-12-21(16-40)11-26(30(28)43)25-5-8-41-27-14-24(51-31(25)27)19-45-29(47)13-22(17-42-45)35(6-7-35)36(37,38)39/h5,8,11-14,17,23,46H,6-7,9-10,15,18-20H2,1-4H3/t23-,34+/m0/s1.

What are the key properties of tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate?

tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 722.79 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 170428897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).