N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide

C40H36ClF4N9O4S — CID 145080855

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide (PubChem CID 145080855) has the molecular formula C40H36ClF4N9O4S and a molecular weight of 850.30 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
• PubChem CID: 145080855
• Molecular Formula: C40H36ClF4N9O4S
• Molecular Weight: 850.30 g/mol
• Exact Mass: 849.22
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
• SMILES: [H]/N=C/c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#C[C@]3(C)CNCCO3)ccc2-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c2c1[C@H]1C=C[C@H]1C2(F)F
• InChI: InChI=1S/C40H36ClF4N9O4S/c1-39(20-47-12-13-58-39)11-10-24-4-5-25(26-7-9-29(41)34-36(26)53(2)51-38(34)52-59(3,56)57)35(48-24)30(16-21-14-22(42)17-23(43)15-21)49-32(55)19-54-37-33(31(18-46)50-54)27-6-8-28(27)40(37,44)45/h4-9,14-15,17-18,27-28,30,46-47H,12-13,16,19-20H2,1-3H3,(H,49,55)(H,51,52)/b46-18+/t27-,28+,30-,39+/m0/s1
• InChIKey: DEKAKPNOLBYNQA-UZCSMTGPSA-N
• XLogP: 5.34
• TPSA: 168.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.30
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide (CID 145080855) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide is [H]/N=C/c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#C[C@]3(C)CNCCO3)ccc2-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c2c1[C@H]1C=C[C@H]1C2(F)F.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The InChIKey is DEKAKPNOLBYNQA-UZCSMTGPSA-N. The full InChI is InChI=1S/C40H36ClF4N9O4S/c1-39(20-47-12-13-58-39)11-10-24-4-5-25(26-7-9-29(41)34-36(26)53(2)51-38(34)52-59(3,56)57)35(48-24)30(16-21-14-22(42)17-23(43)15-21)49-32(55)19-54-37-33(31(18-46)50-54)27-6-8-28(27)40(37,44)45/h4-9,14-15,17-18,27-28,30,46-47H,12-13,16,19-20H2,1-3H3,(H,49,55)(H,51,52)/b46-18+/t27-,28+,30-,39+/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide has a molecular weight of 850.30 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-methanimidoyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide is sourced from PubChem (CID 145080855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).