N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide

C38H29F8N7O4S — CID 135267417

About N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide

N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide (PubChem CID 135267417) has the molecular formula C38H29F8N7O4S and a molecular weight of 831.75 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide
• PubChem CID: 135267417
• Molecular Formula: C38H29F8N7O4S
• Molecular Weight: 831.75 g/mol
• Exact Mass: 831.19
• IUPAC Name: N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(F)ccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C#C[C@H]43)c21
• InChI: InChI=1S/C38H29F8N7O4S/c1-36(2,55)12-11-21-5-6-22(23-8-10-26(41)30-32(23)52(3)50-35(30)51-58(4,56)57)31(47-21)27(15-18-13-19(39)16-20(40)14-18)48-28(54)17-53-34-29(33(49-53)38(44,45)46)24-7-9-25(24)37(34,42)43/h5-6,8,10,13-14,16,24-25,27,55H,15,17H2,1-4H3,(H,48,54)(H,50,51)/t24-,25+,27?/m0/s1
• InChIKey: JDDVLMZCSLMLDE-QDSWCARHSA-N
• XLogP: 5.68
• TPSA: 144.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.75
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide (CID 135267417) is N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide.

What is the SMILES notation for N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2c(F)ccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C#C[C@H]43)c21.

What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The InChIKey is JDDVLMZCSLMLDE-QDSWCARHSA-N. The full InChI is InChI=1S/C38H29F8N7O4S/c1-36(2,55)12-11-21-5-6-22(23-8-10-26(41)30-32(23)52(3)50-35(30)51-58(4,56)57)31(47-21)27(15-18-13-19(39)16-20(40)14-18)48-28(54)17-53-34-29(33(49-53)38(44,45)46)24-7-9-25(24)37(34,42)43/h5-6,8,10,13-14,16,24-25,27,55H,15,17H2,1-4H3,(H,48,54)(H,50,51)/t24-,25+,27?/m0/s1.

What are the key properties of N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide has a molecular weight of 831.75 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide is sourced from PubChem (CID 135267417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).