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

C33H25F6N7O2 — CID 148636327

IUPAC2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
SMILESCN1Cc2ccc(-c3cc4[nH]ncc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)cc2C1=O
InChIInChI=1S/C33H25F6N7O2/c1-45-12-16-3-2-15(7-20(16)32(45)48)19-10-23-25(11-40-43-23)42-28(19)24(6-14-4-17(34)8-18(35)5-14)41-26(47)13-46-30-27(29(44-46)31(36)37)21-9-22(21)33(30,38)39/h2-5,7-8,10-11,21-22,24,31H,6,9,12-13H2,1H3,(H,40,43)(H,41,47)/t21-,22+,24-/m0/s1
InChIKeyNJDNGONSAMMFDR-ZDXQCDESSA-N
MW665.60 g/mol
LogP5.93
Rot. Bonds8

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

2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide (PubChem CID 148636327) has the molecular formula C33H25F6N7O2 and a molecular weight of 665.60 g/mol. Its IUPAC name is 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
PubChem CID148636327
Molecular FormulaC33H25F6N7O2
Molecular Weight665.60 g/mol
Exact Mass665.20
IUPAC Name2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
SMILESCN1Cc2ccc(-c3cc4[nH]ncc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)cc2C1=O
InChIInChI=1S/C33H25F6N7O2/c1-45-12-16-3-2-15(7-20(16)32(45)48)19-10-23-25(11-40-43-23)42-28(19)24(6-14-4-17(34)8-18(35)5-14)41-26(47)13-46-30-27(29(44-46)31(36)37)21-9-22(21)33(30,38)39/h2-5,7-8,10-11,21-22,24,31H,6,9,12-13H2,1H3,(H,40,43)(H,41,47)/t21-,22+,24-/m0/s1
InChIKeyNJDNGONSAMMFDR-ZDXQCDESSA-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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?
The IUPAC name of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide (CID 148636327) is 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide.
What is the SMILES notation for 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?
The canonical SMILES for 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide is CN1Cc2ccc(-c3cc4[nH]ncc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)cc2C1=O.
What is the InChIKey of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?
The InChIKey is NJDNGONSAMMFDR-ZDXQCDESSA-N. The full InChI is InChI=1S/C33H25F6N7O2/c1-45-12-16-3-2-15(7-20(16)32(45)48)19-10-23-25(11-40-43-23)42-28(19)24(6-14-4-17(34)8-18(35)5-14)41-26(47)13-46-30-27(29(44-46)31(36)37)21-9-22(21)33(30,38)39/h2-5,7-8,10-11,21-22,24,31H,6,9,12-13H2,1H3,(H,40,43)(H,41,47)/t21-,22+,24-/m0/s1.
What are the key properties of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?
2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide 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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide is sourced from PubChem (CID 148636327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).