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

C37H25F8N7O2 — CID 118955197

IUPAC2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#Cc2cncnc2)ccc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C37H25F8N7O2/c38-23-9-20(10-24(39)13-23)11-28(50-29(53)17-52-33-30(32(51-52)34(40)41)36(42,43)7-8-37(33,44)45)31-26(21-2-3-22-16-48-35(54)27(22)12-21)6-5-25(49-31)4-1-19-14-46-18-47-15-19/h2-3,5-6,9-10,12-15,18,28,34H,7-8,11,16-17H2,(H,48,54)(H,50,53)/t28-/m0/s1
InChIKeyGDKTXLBSSSZIIT-NDEPHWFRSA-N
MW751.64 g/mol
LogP6.67
Rot. Bonds8

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

2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide (PubChem CID 118955197) has the molecular formula C37H25F8N7O2 and a molecular weight of 751.64 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-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-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-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide
PubChem CID118955197
Molecular FormulaC37H25F8N7O2
Molecular Weight751.64 g/mol
Exact Mass751.19
IUPAC Name2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#Cc2cncnc2)ccc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C37H25F8N7O2/c38-23-9-20(10-24(39)13-23)11-28(50-29(53)17-52-33-30(32(51-52)34(40)41)36(42,43)7-8-37(33,44)45)31-26(21-2-3-22-16-48-35(54)27(22)12-21)6-5-25(49-31)4-1-19-14-46-18-47-15-19/h2-3,5-6,9-10,12-15,18,28,34H,7-8,11,16-17H2,(H,48,54)(H,50,53)/t28-/m0/s1
InChIKeyGDKTXLBSSSZIIT-NDEPHWFRSA-N
XLogP6.67
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.64
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-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-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-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-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide (CID 118955197) is 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-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-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-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-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#Cc2cncnc2)ccc1-c1ccc2c(c1)C(=O)NC2.
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-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is GDKTXLBSSSZIIT-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H25F8N7O2/c38-23-9-20(10-24(39)13-23)11-28(50-29(53)17-52-33-30(32(51-52)34(40)41)36(42,43)7-8-37(33,44)45)31-26(21-2-3-22-16-48-35(54)27(22)12-21)6-5-25(49-31)4-1-19-14-46-18-47-15-19/h2-3,5-6,9-10,12-15,18,28,34H,7-8,11,16-17H2,(H,48,54)(H,50,53)/t28-/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-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide?
2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 751.64 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 118955197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).