tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C42H45F3N6O5S — CID 174233611

About tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 174233611) has the molecular formula C42H45F3N6O5S and a molecular weight of 802.92 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 174233611
• Molecular Formula: C42H45F3N6O5S
• Molecular Weight: 802.92 g/mol
• Exact Mass: 802.31
• IUPAC Name: tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]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[C@H]1CCCCO1
• InChI: InChI=1S/C42H45F3N6O5S/c1-40(2,3)56-39(53)50-21-27(16-28(50)23-55-36-6-4-5-11-54-36)49-20-25-14-31(25)33-13-24(18-46)12-32(37(33)49)30-7-10-47-34-17-29(57-38(30)34)22-51-35(52)15-26(19-48-51)41(8-9-41)42(43,44)45/h7,10,12-13,15,17,19,25,27-28,31,36H,4-6,8-9,11,14,16,20-23H2,1-3H3/t25-,27+,28+,31+,36+/m1/s1
• InChIKey: DWRMOCOVNPMOPI-HLDJCAFISA-N
• XLogP: 7.88
• TPSA: 122.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.92
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 174233611) is tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]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[C@H]1CCCCO1.

What is the InChIKey of tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is DWRMOCOVNPMOPI-HLDJCAFISA-N. The full InChI is InChI=1S/C42H45F3N6O5S/c1-40(2,3)56-39(53)50-21-27(16-28(50)23-55-36-6-4-5-11-54-36)49-20-25-14-31(25)33-13-24(18-46)12-32(37(33)49)30-7-10-47-34-17-29(57-38(30)34)22-51-35(52)15-26(19-48-51)41(8-9-41)42(43,44)45/h7,10,12-13,15,17,19,25,27-28,31,36H,4-6,8-9,11,14,16,20-23H2,1-3H3/t25-,27+,28+,31+,36+/m1/s1.

What are the key properties of tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 802.92 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-[(1aS,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-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174233611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).