2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide

C33H25F6N7O2 — CID 142466267

IUPAC2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide
SMILESCN(C(=O)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)C(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2c(c1)CNC2=O
InChIInChI=1S/C33H25F6N7O2/c1-45(26(47)13-46-30-27(29(44-46)31(36)37)21-9-22(21)33(30,38)39)25(6-14-4-17(34)8-18(35)5-14)28-20(10-23-24(42-28)12-41-43-23)15-2-3-19-16(7-15)11-40-32(19)48/h2-5,7-8,10,12,21-22,25,31H,6,9,11,13H2,1H3,(H,40,48)(H,41,43)
InChIKeyCUYWRYDUPRDRLY-UHFFFAOYSA-N
MW665.60 g/mol
LogP5.93
Rot. Bonds8

About 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide

2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide (PubChem CID 142466267) has the molecular formula C33H25F6N7O2 and a molecular weight of 665.60 g/mol. Its IUPAC name is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide
PubChem CID142466267
Molecular FormulaC33H25F6N7O2
Molecular Weight665.60 g/mol
Exact Mass665.20
IUPAC Name2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide
SMILESCN(C(=O)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)C(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2c(c1)CNC2=O
InChIInChI=1S/C33H25F6N7O2/c1-45(26(47)13-46-30-27(29(44-46)31(36)37)21-9-22(21)33(30,38)39)25(6-14-4-17(34)8-18(35)5-14)28-20(10-23-24(42-28)12-41-43-23)15-2-3-19-16(7-15)11-40-32(19)48/h2-5,7-8,10,12,21-22,25,31H,6,9,11,13H2,1H3,(H,40,48)(H,41,43)
InChIKeyCUYWRYDUPRDRLY-UHFFFAOYSA-N
XLogP5.93
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.60
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide with MolForge

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Related Compounds

2-(1-cyclopropylethyl)-7-methyl-5-(1H-pyrazolo[4,5-b]pyridin-6-yl)-3H-isoindol-1-one
CID 162649983
US10435405, Example 204
CID 134327863
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90167934
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 177379937
US12473304, Example 335
CID 156829941
US12473304, Example 293
CID 168765951
5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71186815
5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71186922
5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71204336
7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 71204356
5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71204439
5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71204512

Frequently Asked Questions

What is the IUPAC name of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide?
The IUPAC name of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide (CID 142466267) is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide?
The canonical SMILES for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide is CN(C(=O)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)C(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2c(c1)CNC2=O.
What is the InChIKey of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide?
The InChIKey is CUYWRYDUPRDRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F6N7O2/c1-45(26(47)13-46-30-27(29(44-46)31(36)37)21-9-22(21)33(30,38)39)25(6-14-4-17(34)8-18(35)5-14)28-20(10-23-24(42-28)12-41-43-23)15-2-3-19-16(7-15)11-40-32(19)48/h2-5,7-8,10,12,21-22,25,31H,6,9,11,13H2,1H3,(H,40,48)(H,41,43).
What are the key properties of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide?
2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide has a molecular weight of 665.60 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]-N-methylacetamide is sourced from PubChem (CID 142466267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).