ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C72H89F6N9O13S — CID 158878912

About ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 158878912) has the molecular formula C72H89F6N9O13S and a molecular weight of 1434.61 g/mol. Its IUPAC name is ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• PubChem CID: 158878912
• Molecular Formula: C72H89F6N9O13S
• Molecular Weight: 1434.61 g/mol
• Exact Mass: 1433.62
• IUPAC Name: ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• SMILES: C.C=CC(F)(F)c1nc2ccc(C#N)cc2nc1O[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)[C@@H]1C.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCC(F)(F)c3nc4ccc(C#N)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F
• InChI: InChI=1S/C44H53F4N5O8S.C27H32F2N4O5.CH4/c1-22-33-21-53(35(22)31(54)19-43(18-28(43)37(45)46)40(57)52-62(58,59)42(5)12-13-42)39(56)27(41(2,3)4)17-34(55)60-32-16-24-15-26(24)25(32)8-6-7-11-44(47,48)36-38(61-33)51-30-14-23(20-49)9-10-29(30)50-36;1-9-27(28,29)21-22(32-18-12-16(13-30)10-11-17(18)31-21)36-19-14-33(24(35)38-26(6,7)8)20(15(19)2)23(34)37-25(3,4)5;/h9-10,14,22,24-28,32-33,35,37H,6-8,11-13,15-19,21H2,1-5H3,(H,52,57);9-12,15,19-20H,1,14H2,2-8H3;1H4/t22-,24+,25-,26+,27-,28+,32-,33+,35+,43-;15-,19+,20+;/m11./s1
• InChIKey: JCUDJOKBORRGNF-QZPKFZCVSA-N
• XLogP: 12.37
• TPSA: 300.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.61
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The IUPAC name of ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 158878912) is ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The canonical SMILES for ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is C.C=CC(F)(F)c1nc2ccc(C#N)cc2nc1O[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)[C@@H]1C.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCC(F)(F)c3nc4ccc(C#N)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F.

What is the InChIKey of ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is JCUDJOKBORRGNF-QZPKFZCVSA-N. The full InChI is InChI=1S/C44H53F4N5O8S.C27H32F2N4O5.CH4/c1-22-33-21-53(35(22)31(54)19-43(18-28(43)37(45)46)40(57)52-62(58,59)42(5)12-13-42)39(56)27(41(2,3)4)17-34(55)60-32-16-24-15-26(24)25(32)8-6-7-11-44(47,48)36-38(61-33)51-30-14-23(20-49)9-10-29(30)50-36;1-9-27(28,29)21-22(32-18-12-16(13-30)10-11-17(18)31-21)36-19-14-33(24(35)38-26(6,7)8)20(15(19)2)23(34)37-25(3,4)5;/h9-10,14,22,24-28,32-33,35,37H,6-8,11-13,15-19,21H2,1-5H3,(H,52,57);9-12,15,19-20H,1,14H2,2-8H3;1H4/t22-,24+,25-,26+,27-,28+,32-,33+,35+,43-;15-,19+,20+;/m11./s1.

What are the key properties of ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 1434.61 g/mol, XLogP of 12.37, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 158878912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).