2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide

C36H32F8N8O4S — CID 78321719

IUPAC2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide
SMILESCn1nc(NS(C)(=O)=O)c2cccc(-c3cnc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)c21
InChIInChI=1S/C36H32F8N8O4S/c1-34(2,54)9-8-25-45-16-23(21-6-5-7-22-30(21)51(3)49-33(22)50-57(4,55)56)28(47-25)24(14-18-12-19(37)15-20(38)13-18)46-26(53)17-52-31-27(29(48-52)32(39)40)35(41,42)10-11-36(31,43)44/h5-7,12-13,15-16,24,32,54H,10-11,14,17H2,1-4H3,(H,46,53)(H,49,50)/t24-/m0/s1
InChIKeyAXGKDCWVQCEISC-DEOSSOPVSA-N
MW824.75 g/mol
LogP6.01
Rot. Bonds10

About 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide

2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide (PubChem CID 78321719) has the molecular formula C36H32F8N8O4S and a molecular weight of 824.75 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide
PubChem CID78321719
Molecular FormulaC36H32F8N8O4S
Molecular Weight824.75 g/mol
Exact Mass824.21
IUPAC Name2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide
SMILESCn1nc(NS(C)(=O)=O)c2cccc(-c3cnc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)c21
InChIInChI=1S/C36H32F8N8O4S/c1-34(2,54)9-8-25-45-16-23(21-6-5-7-22-30(21)51(3)49-33(22)50-57(4,55)56)28(47-25)24(14-18-12-19(37)15-20(38)13-18)46-26(53)17-52-31-27(29(48-52)32(39)40)35(41,42)10-11-36(31,43)44/h5-7,12-13,15-16,24,32,54H,10-11,14,17H2,1-4H3,(H,46,53)(H,49,50)/t24-/m0/s1
InChIKeyAXGKDCWVQCEISC-DEOSSOPVSA-N
XLogP6.01
TPSA156.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.75
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide?
The IUPAC name of 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide (CID 78321719) is 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide?
The canonical SMILES for 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide is Cn1nc(NS(C)(=O)=O)c2cccc(-c3cnc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)c21.
What is the InChIKey of 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide?
The InChIKey is AXGKDCWVQCEISC-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H32F8N8O4S/c1-34(2,54)9-8-25-45-16-23(21-6-5-7-22-30(21)51(3)49-33(22)50-57(4,55)56)28(47-25)24(14-18-12-19(37)15-20(38)13-18)46-26(53)17-52-31-27(29(48-52)32(39)40)35(41,42)10-11-36(31,43)44/h5-7,12-13,15-16,24,32,54H,10-11,14,17H2,1-4H3,(H,46,53)(H,49,50)/t24-/m0/s1.
What are the key properties of 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide?
2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide has a molecular weight of 824.75 g/mol, XLogP of 6.01, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]ethyl]acetamide is sourced from PubChem (CID 78321719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).