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

C37H28F8N6O3 — CID 78320440

IUPAC2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methoxy-4-pyridinyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESCOc1cc(-c2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccn1
InChIInChI=1S/C37H28F8N6O3/c1-54-29-14-20(6-9-46-29)26-5-4-24(19-2-3-21-16-47-35(53)25(21)13-19)31(49-26)27(12-18-10-22(38)15-23(39)11-18)48-28(52)17-51-33-30(32(50-51)34(40)41)36(42,43)7-8-37(33,44)45/h2-6,9-11,13-15,27,34H,7-8,12,16-17H2,1H3,(H,47,53)(H,48,52)/t27-/m0/s1
InChIKeyJNYYWMBZFZZFGM-MHZLTWQESA-N
MW756.65 g/mol
LogP7.55
Rot. Bonds10

About 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 78320440) has the molecular formula C37H28F8N6O3 and a molecular weight of 756.65 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-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide
PubChem CID78320440
Molecular FormulaC37H28F8N6O3
Molecular Weight756.65 g/mol
Exact Mass756.21
IUPAC Name2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methoxy-4-pyridinyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESCOc1cc(-c2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccn1
InChIInChI=1S/C37H28F8N6O3/c1-54-29-14-20(6-9-46-29)26-5-4-24(19-2-3-21-16-47-35(53)25(21)13-19)31(49-26)27(12-18-10-22(38)15-23(39)11-18)48-28(52)17-51-33-30(32(50-51)34(40)41)36(42,43)7-8-37(33,44)45/h2-6,9-11,13-15,27,34H,7-8,12,16-17H2,1H3,(H,47,53)(H,48,52)/t27-/m0/s1
InChIKeyJNYYWMBZFZZFGM-MHZLTWQESA-N
XLogP7.55
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.65
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide (CID 78320440) is 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide is COc1cc(-c2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccn1.
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-(2-methoxy-4-pyridinyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is JNYYWMBZFZZFGM-MHZLTWQESA-N. The full InChI is InChI=1S/C37H28F8N6O3/c1-54-29-14-20(6-9-46-29)26-5-4-24(19-2-3-21-16-47-35(53)25(21)13-19)31(49-26)27(12-18-10-22(38)15-23(39)11-18)48-28(52)17-51-33-30(32(50-51)34(40)41)36(42,43)7-8-37(33,44)45/h2-6,9-11,13-15,27,34H,7-8,12,16-17H2,1H3,(H,47,53)(H,48,52)/t27-/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-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 756.65 g/mol, XLogP of 7.55, 10 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-[6-(2-methoxy-4-pyridinyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 78320440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).