2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide

C33H27F8N5O2 — CID 129128535

IUPAC2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide
SMILESCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)CN(C)C2=O)n1nc(C(F)F)c2c1C(F)(F)CCC2(F)F
InChIInChI=1S/C33H27F8N5O2/c1-16(46-28-25(27(44-46)29(36)37)32(38,39)7-8-33(28,40)41)30(47)43-24(12-17-10-20(34)14-21(35)11-17)26-22(4-3-9-42-26)18-5-6-23-19(13-18)15-45(2)31(23)48/h3-6,9-11,13-14,16,24,29H,7-8,12,15H2,1-2H3,(H,43,47)/t16?,24-/m0/s1
InChIKeyCIINXUACIFKRSD-ODOSRFNGSA-N
MW677.60 g/mol
LogP7.39
Rot. Bonds8

About 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide

2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide (PubChem CID 129128535) has the molecular formula C33H27F8N5O2 and a molecular weight of 677.60 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-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide
PubChem CID129128535
Molecular FormulaC33H27F8N5O2
Molecular Weight677.60 g/mol
Exact Mass677.20
IUPAC Name2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide
SMILESCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)CN(C)C2=O)n1nc(C(F)F)c2c1C(F)(F)CCC2(F)F
InChIInChI=1S/C33H27F8N5O2/c1-16(46-28-25(27(44-46)29(36)37)32(38,39)7-8-33(28,40)41)30(47)43-24(12-17-10-20(34)14-21(35)11-17)26-22(4-3-9-42-26)18-5-6-23-19(13-18)15-45(2)31(23)48/h3-6,9-11,13-14,16,24,29H,7-8,12,15H2,1-2H3,(H,43,47)/t16?,24-/m0/s1
InChIKeyCIINXUACIFKRSD-ODOSRFNGSA-N
XLogP7.39
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.60
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide 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-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide?
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-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide (CID 129128535) is 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide.
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-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide?
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-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide is CC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)CN(C)C2=O)n1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.
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-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide?
The InChIKey is CIINXUACIFKRSD-ODOSRFNGSA-N. The full InChI is InChI=1S/C33H27F8N5O2/c1-16(46-28-25(27(44-46)29(36)37)32(38,39)7-8-33(28,40)41)30(47)43-24(12-17-10-20(34)14-21(35)11-17)26-22(4-3-9-42-26)18-5-6-23-19(13-18)15-45(2)31(23)48/h3-6,9-11,13-14,16,24,29H,7-8,12,15H2,1-2H3,(H,43,47)/t16?,24-/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-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide?
2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide has a molecular weight of 677.60 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 129128535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).