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-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide

C32H23F6N7O2 — CID 154628915

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-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2c(c1)CNC2=O
InChIInChI=1S/C32H23F6N7O2/c33-16-3-13(4-17(34)7-16)5-23(41-25(46)12-45-29-26(28(44-45)30(35)36)20-8-21(20)32(29,37)38)27-19(9-22-24(42-27)11-40-43-22)14-1-2-18-15(6-14)10-39-31(18)47/h1-4,6-7,9,11,20-21,23,30H,5,8,10,12H2,(H,39,47)(H,40,43)(H,41,46)/t20-,21+,23-/m0/s1
InChIKeyBPDIHMOQLTXSDJ-XJUOHMSHSA-N
MW651.57 g/mol
LogP5.59
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-(1-oxo-2,3-dihydroisoindol-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-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide (PubChem CID 154628915) has the molecular formula C32H23F6N7O2 and a molecular weight of 651.57 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-(1-oxo-2,3-dihydroisoindol-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-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
PubChem CID154628915
Molecular FormulaC32H23F6N7O2
Molecular Weight651.57 g/mol
Exact Mass651.18
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-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2c(c1)CNC2=O
InChIInChI=1S/C32H23F6N7O2/c33-16-3-13(4-17(34)7-16)5-23(41-25(46)12-45-29-26(28(44-45)30(35)36)20-8-21(20)32(29,37)38)27-19(9-22-24(42-27)11-40-43-22)14-1-2-18-15(6-14)10-39-31(18)47/h1-4,6-7,9,11,20-21,23,30H,5,8,10,12H2,(H,39,47)(H,40,43)(H,41,46)/t20-,21+,23-/m0/s1
InChIKeyBPDIHMOQLTXSDJ-XJUOHMSHSA-N
XLogP5.59
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.57
LogP ≤ 55.59
H-Bond Donors ≤ 53
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-(1-oxo-2,3-dihydroisoindol-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-(1-oxo-2,3-dihydroisoindol-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-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide (CID 154628915) 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-(1-oxo-2,3-dihydroisoindol-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-(1-oxo-2,3-dihydroisoindol-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-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2c(c1)CNC2=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-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?
The InChIKey is BPDIHMOQLTXSDJ-XJUOHMSHSA-N. The full InChI is InChI=1S/C32H23F6N7O2/c33-16-3-13(4-17(34)7-16)5-23(41-25(46)12-45-29-26(28(44-45)30(35)36)20-8-21(20)32(29,37)38)27-19(9-22-24(42-27)11-40-43-22)14-1-2-18-15(6-14)10-39-31(18)47/h1-4,6-7,9,11,20-21,23,30H,5,8,10,12H2,(H,39,47)(H,40,43)(H,41,46)/t20-,21+,23-/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-(1-oxo-2,3-dihydroisoindol-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-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide has a molecular weight of 651.57 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 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-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide is sourced from PubChem (CID 154628915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).