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

C36H29F8N5O3 — CID 78320441

IUPAC2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESCC(C)(O)C#Cc1ccc(-c2ccc3c(c2)C(=O)NC3)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1
InChIInChI=1S/C36H29F8N5O3/c1-34(2,52)8-7-23-5-6-24(19-3-4-20-16-45-33(51)25(20)14-19)29(46-23)26(13-18-11-21(37)15-22(38)12-18)47-27(50)17-49-31-28(30(48-49)32(39)40)35(41,42)9-10-36(31,43)44/h3-6,11-12,14-15,26,32,52H,9-10,13,16-17H2,1-2H3,(H,45,51)(H,47,50)/t26-/m0/s1
InChIKeyXXWQTWUQZCKDJY-SANMLTNESA-N
MW731.64 g/mol
LogP6.60
Rot. Bonds8

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

2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 78320441) has the molecular formula C36H29F8N5O3 and a molecular weight of 731.64 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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide
PubChem CID78320441
Molecular FormulaC36H29F8N5O3
Molecular Weight731.64 g/mol
Exact Mass731.21
IUPAC Name2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESCC(C)(O)C#Cc1ccc(-c2ccc3c(c2)C(=O)NC3)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1
InChIInChI=1S/C36H29F8N5O3/c1-34(2,52)8-7-23-5-6-24(19-3-4-20-16-45-33(51)25(20)14-19)29(46-23)26(13-18-11-21(37)15-22(38)12-18)47-27(50)17-49-31-28(30(48-49)32(39)40)35(41,42)9-10-36(31,43)44/h3-6,11-12,14-15,26,32,52H,9-10,13,16-17H2,1-2H3,(H,45,51)(H,47,50)/t26-/m0/s1
InChIKeyXXWQTWUQZCKDJY-SANMLTNESA-N
XLogP6.60
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.64
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide (CID 78320441) is 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide is CC(C)(O)C#Cc1ccc(-c2ccc3c(c2)C(=O)NC3)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1.
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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is XXWQTWUQZCKDJY-SANMLTNESA-N. The full InChI is InChI=1S/C36H29F8N5O3/c1-34(2,52)8-7-23-5-6-24(19-3-4-20-16-45-33(51)25(20)14-19)29(46-23)26(13-18-11-21(37)15-22(38)12-18)47-27(50)17-49-31-28(30(48-49)32(39)40)35(41,42)9-10-36(31,43)44/h3-6,11-12,14-15,26,32,52H,9-10,13,16-17H2,1-2H3,(H,45,51)(H,47,50)/t26-/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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide?
2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 731.64 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 78320441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).