2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide

C37H36F6N8O4S — CID 90290191

About 2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide

2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide (PubChem CID 90290191) has the molecular formula C37H36F6N8O4S and a molecular weight of 802.80 g/mol. Its IUPAC name is 2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide
• PubChem CID: 90290191
• Molecular Formula: C37H36F6N8O4S
• Molecular Weight: 802.80 g/mol
• Exact Mass: 802.25
• IUPAC Name: 2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2cccc(-c3ccc(N4CC(C)(O)C4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@]3(C)C[C@H]43)c21
• InChI: InChI=1S/C37H36F6N8O4S/c1-35(53)16-50(17-35)26-9-8-21(22-6-5-7-23-31(22)49(3)47-34(23)48-56(4,54)55)29(45-26)25(12-18-10-19(38)13-20(39)11-18)44-27(52)15-51-32-28(30(46-51)33(40)41)24-14-36(24,2)37(32,42)43/h5-11,13,24-25,33,53H,12,14-17H2,1-4H3,(H,44,52)(H,47,48)/t24-,25+,36-/m1/s1
• InChIKey: XZUZVVBQIKCTPP-CDHXPAGGSA-N
• XLogP: 5.69
• TPSA: 147.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.80
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide (CID 90290191) is 2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for 2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide is Cn1nc(NS(C)(=O)=O)c2cccc(-c3ccc(N4CC(C)(O)C4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@]3(C)C[C@H]43)c21.

What is the InChIKey of 2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The InChIKey is XZUZVVBQIKCTPP-CDHXPAGGSA-N. The full InChI is InChI=1S/C37H36F6N8O4S/c1-35(53)16-50(17-35)26-9-8-21(22-6-5-7-23-31(22)49(3)47-34(23)48-56(4,54)55)29(45-26)25(12-18-10-19(38)13-20(39)11-18)44-27(52)15-51-32-28(30(46-51)33(40)41)24-14-36(24,2)37(32,42)43/h5-11,13,24-25,33,53H,12,14-17H2,1-4H3,(H,44,52)(H,47,48)/t24-,25+,36-/m1/s1.

What are the key properties of 2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide?

2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 802.80 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 90290191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).