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

C31H23F8N5O2 — CID 89351084

IUPAC2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)CNC2=O
InChIInChI=1S/C31H23F8N5O2/c32-18-8-15(9-19(33)12-18)10-22(25-20(2-1-7-40-25)16-3-4-21-17(11-16)13-41-29(21)46)42-23(45)14-44-27-24(26(43-44)28(34)35)30(36,37)5-6-31(27,38)39/h1-4,7-9,11-12,22,28H,5-6,10,13-14H2,(H,41,46)(H,42,45)
InChIKeyJJHPEGMOGVQWEJ-UHFFFAOYSA-N
MW649.54 g/mol
LogP6.48
Rot. Bonds8

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

2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 89351084) has the molecular formula C31H23F8N5O2 and a molecular weight of 649.54 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide
PubChem CID89351084
Molecular FormulaC31H23F8N5O2
Molecular Weight649.54 g/mol
Exact Mass649.17
IUPAC Name2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)CNC2=O
InChIInChI=1S/C31H23F8N5O2/c32-18-8-15(9-19(33)12-18)10-22(25-20(2-1-7-40-25)16-3-4-21-17(11-16)13-41-29(21)46)42-23(45)14-44-27-24(26(43-44)28(34)35)30(36,37)5-6-31(27,38)39/h1-4,7-9,11-12,22,28H,5-6,10,13-14H2,(H,41,46)(H,42,45)
InChIKeyJJHPEGMOGVQWEJ-UHFFFAOYSA-N
XLogP6.48
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.54
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-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-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-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-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide (CID 89351084) is 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-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-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-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-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)CNC2=O.
What is the InChIKey of 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is JJHPEGMOGVQWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F8N5O2/c32-18-8-15(9-19(33)12-18)10-22(25-20(2-1-7-40-25)16-3-4-21-17(11-16)13-41-29(21)46)42-23(45)14-44-27-24(26(43-44)28(34)35)30(36,37)5-6-31(27,38)39/h1-4,7-9,11-12,22,28H,5-6,10,13-14H2,(H,41,46)(H,42,45).
What are the key properties of 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide?
2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 649.54 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 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-[2-(3,5-difluorophenyl)-1-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 89351084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).