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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C39H34ClF4N9O4S — CID 118955270

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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 118955270) has the molecular formula C39H34ClF4N9O4S and a molecular weight of 836.27 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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 118955270
• Molecular Formula: C39H34ClF4N9O4S
• Molecular Weight: 836.27 g/mol
• Exact Mass: 835.21
• 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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#C[C@]4(C)CNCCO4)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/C39H34ClF4N9O4S/c1-38(19-46-10-11-57-38)9-8-23-4-5-24(25-6-7-28(40)33-35(25)52(2)50-37(33)51-58(3,55)56)34(47-23)29(14-20-12-21(41)15-22(42)13-20)48-31(54)18-53-36-32(30(17-45)49-53)26-16-27(26)39(36,43)44/h4-7,12-13,15,26-27,29,46H,10-11,14,16,18-19H2,1-3H3,(H,48,54)(H,50,51)/t26-,27+,29-,38+/m0/s1
• InChIKey: ZHBYFBAXZVJJJW-SXZONVGISA-N
• XLogP: 5.05
• TPSA: 168.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.27
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 118955270) 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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#C[C@]4(C)CNCCO4)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 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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is ZHBYFBAXZVJJJW-SXZONVGISA-N. The full InChI is InChI=1S/C39H34ClF4N9O4S/c1-38(19-46-10-11-57-38)9-8-23-4-5-24(25-6-7-28(40)33-35(25)52(2)50-37(33)51-58(3,55)56)34(47-23)29(14-20-12-21(41)15-22(42)13-20)48-31(54)18-53-36-32(30(17-45)49-53)26-16-27(26)39(36,43)44/h4-7,12-13,15,26-27,29,46H,10-11,14,16,18-19H2,1-3H3,(H,48,54)(H,50,51)/t26-,27+,29-,38+/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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 836.27 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 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,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 118955270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).