5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide

C32H19F8N7O3 — CID 167342848

About 5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide

5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide (PubChem CID 167342848) has the molecular formula C32H19F8N7O3 and a molecular weight of 701.53 g/mol. Its IUPAC name is 5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide
• PubChem CID: 167342848
• Molecular Formula: C32H19F8N7O3
• Molecular Weight: 701.53 g/mol
• Exact Mass: 701.14
• IUPAC Name: 5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide
• SMILES: [C-]#[N+]c1nc2cc(-c3ccc(F)c(C(N)=O)c3)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)nc2o1
• InChI: InChI=1S/C32H19F8N7O3/c1-42-30-44-22-10-16(13-2-3-20(35)18(7-13)28(41)49)25(45-29(22)50-30)21(6-12-4-14(33)8-15(34)5-12)43-23(48)11-47-27-24(26(46-47)32(38,39)40)17-9-19(17)31(27,36)37/h2-5,7-8,10,17,19,21H,6,9,11H2,(H2,41,49)(H,43,48)/t17-,19+,21-/m0/s1
• InChIKey: PEZPMJSBPSUVBV-DSKINZAPSA-N
• XLogP: 6.48
• TPSA: 133.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.53
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide?

The IUPAC name of 5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide (CID 167342848) is 5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide.

What is the SMILES notation for 5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide?

The canonical SMILES for 5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide is [C-]#[N+]c1nc2cc(-c3ccc(F)c(C(N)=O)c3)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)nc2o1.

What is the InChIKey of 5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide?

The InChIKey is PEZPMJSBPSUVBV-DSKINZAPSA-N. The full InChI is InChI=1S/C32H19F8N7O3/c1-42-30-44-22-10-16(13-2-3-20(35)18(7-13)28(41)49)25(45-29(22)50-30)21(6-12-4-14(33)8-15(34)5-12)43-23(48)11-47-27-24(26(46-47)32(38,39)40)17-9-19(17)31(27,36)37/h2-5,7-8,10,17,19,21H,6,9,11H2,(H2,41,49)(H,43,48)/t17-,19+,21-/m0/s1.

What are the key properties of 5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide?

5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide has a molecular weight of 701.53 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(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]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 167342848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).