tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C37H37F3N6O4S — CID 171574888

About tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 171574888) has the molecular formula C37H37F3N6O4S and a molecular weight of 718.80 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 171574888
• Molecular Formula: C37H37F3N6O4S
• Molecular Weight: 718.80 g/mol
• Exact Mass: 718.25
• IUPAC Name: tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](N2C[C@@H]3C[C@@H]3c3cc(C#N)cc(-c4ccnc5cc(Cn6ncc(C7(C(F)(F)F)CC7)cc6=O)sc45)c32)C[C@@H]1CO
• InChI: InChI=1S/C37H37F3N6O4S/c1-35(2,3)50-34(49)45-17-23(12-24(45)19-47)44-16-21-10-27(21)29-9-20(14-41)8-28(32(29)44)26-4-7-42-30-13-25(51-33(26)30)18-46-31(48)11-22(15-43-46)36(5-6-36)37(38,39)40/h4,7-9,11,13,15,21,23-24,27,47H,5-6,10,12,16-19H2,1-3H3/t21-,23-,24+,27-/m0/s1
• InChIKey: KUCKPVPFGVIATH-NEGYVOTHSA-N
• XLogP: 6.33
• TPSA: 124.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.80
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 171574888) is tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2C[C@@H]3C[C@@H]3c3cc(C#N)cc(-c4ccnc5cc(Cn6ncc(C7(C(F)(F)F)CC7)cc6=O)sc45)c32)C[C@@H]1CO.

What is the InChIKey of tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is KUCKPVPFGVIATH-NEGYVOTHSA-N. The full InChI is InChI=1S/C37H37F3N6O4S/c1-35(2,3)50-34(49)45-17-23(12-24(45)19-47)44-16-21-10-27(21)29-9-20(14-41)8-28(32(29)44)26-4-7-42-30-13-25(51-33(26)30)18-46-31(48)11-22(15-43-46)36(5-6-36)37(38,39)40/h4,7-9,11,13,15,21,23-24,27,47H,5-6,10,12,16-19H2,1-3H3/t21-,23-,24+,27-/m0/s1.

What are the key properties of tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 718.80 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[(1aR,7bS)-6-cyano-4-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 171574888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).