2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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

C36H34F6N8O4S — CID 90281416

IUPAC2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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
SMILESCn1nc(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@@H]3C[C@H]43)c21
InChIInChI=1S/C36H34F6N8O4S/c1-35(52)15-49(16-35)26-8-7-20(21-5-4-6-22-31(21)48(2)46-34(22)47-55(3,53)54)29(44-26)25(11-17-9-18(37)12-19(38)10-17)43-27(51)14-50-32-28(30(45-50)33(39)40)23-13-24(23)36(32,41)42/h4-10,12,23-25,33,52H,11,13-16H2,1-3H3,(H,43,51)(H,46,47)/t23-,24+,25-/m0/s1
InChIKeyXDOHIGGVKMYVME-GVAUOCQISA-N
MW788.77 g/mol
LogP5.30
Rot. Bonds11

About 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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 90281416) has the molecular formula C36H34F6N8O4S and a molecular weight of 788.77 g/mol. Its IUPAC name is 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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 Name2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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 CID90281416
Molecular FormulaC36H34F6N8O4S
Molecular Weight788.77 g/mol
Exact Mass788.23
IUPAC Name2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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
SMILESCn1nc(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@@H]3C[C@H]43)c21
InChIInChI=1S/C36H34F6N8O4S/c1-35(52)15-49(16-35)26-8-7-20(21-5-4-6-22-31(21)48(2)46-34(22)47-55(3,53)54)29(44-26)25(11-17-9-18(37)12-19(38)10-17)43-27(51)14-50-32-28(30(45-50)33(39)40)23-13-24(23)36(32,41)42/h4-10,12,23-25,33,52H,11,13-16H2,1-3H3,(H,43,51)(H,46,47)/t23-,24+,25-/m0/s1
InChIKeyXDOHIGGVKMYVME-GVAUOCQISA-N
XLogP5.30
TPSA147.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.77
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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 90281416) is 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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@@H]3C[C@H]43)c21.
What is the InChIKey of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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 XDOHIGGVKMYVME-GVAUOCQISA-N. The full InChI is InChI=1S/C36H34F6N8O4S/c1-35(52)15-49(16-35)26-8-7-20(21-5-4-6-22-31(21)48(2)46-34(22)47-55(3,53)54)29(44-26)25(11-17-9-18(37)12-19(38)10-17)43-27(51)14-50-32-28(30(45-50)33(39)40)23-13-24(23)36(32,41)42/h4-10,12,23-25,33,52H,11,13-16H2,1-3H3,(H,43,51)(H,46,47)/t23-,24+,25-/m0/s1.
What are the key properties of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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 788.77 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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 90281416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).