tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate

C44H42ClF4N9O6S — CID 118955191

About tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate

tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate (PubChem CID 118955191) has the molecular formula C44H42ClF4N9O6S and a molecular weight of 936.39 g/mol. Its IUPAC name is tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate
• PubChem CID: 118955191
• Molecular Formula: C44H42ClF4N9O6S
• Molecular Weight: 936.39 g/mol
• Exact Mass: 935.26
• IUPAC Name: tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4(C)CN(C(=O)OC(C)(C)C)CCO4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C#N)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C44H42ClF4N9O6S/c1-42(2,3)64-41(60)57-13-14-63-43(4,22-57)12-11-26-7-8-27(28-9-10-31(45)36-38(28)56(5)54-40(36)55-65(6,61)62)37(51-26)32(17-23-15-24(46)18-25(47)16-23)52-34(59)21-58-39-35(33(20-50)53-58)29-19-30(29)44(39,48)49/h7-10,15-16,18,29-30,32H,13-14,17,19,21-22H2,1-6H3,(H,52,59)(H,54,55)/t29-,30+,32-,43?/m0/s1
• InChIKey: UKWPJCPKKBYCGQ-RIZULAPUSA-N
• XLogP: 6.69
• TPSA: 186.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.39
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate (CID 118955191) is tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4(C)CN(C(=O)OC(C)(C)C)CCO4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C#N)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate?

The InChIKey is UKWPJCPKKBYCGQ-RIZULAPUSA-N. The full InChI is InChI=1S/C44H42ClF4N9O6S/c1-42(2,3)64-41(60)57-13-14-63-43(4,22-57)12-11-26-7-8-27(28-9-10-31(45)36-38(28)56(5)54-40(36)55-65(6,61)62)37(51-26)32(17-23-15-24(46)18-25(47)16-23)52-34(59)21-58-39-35(33(20-50)53-58)29-19-30(29)44(39,48)49/h7-10,15-16,18,29-30,32H,13-14,17,19,21-22H2,1-6H3,(H,52,59)(H,54,55)/t29-,30+,32-,43?/m0/s1.

What are the key properties of tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate?

tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate has a molecular weight of 936.39 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate is sourced from PubChem (CID 118955191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).