N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C31H19BrF7N5O3 — CID 90281393

About N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 90281393) has the molecular formula C31H19BrF7N5O3 and a molecular weight of 722.42 g/mol. Its IUPAC name is N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 90281393
• Molecular Formula: C31H19BrF7N5O3
• Molecular Weight: 722.42 g/mol
• Exact Mass: 721.06
• IUPAC Name: N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncc(N2C(=O)c3ccccc3C2=O)cc1Br
• InChI: InChI=1S/C31H19BrF7N5O3/c32-21-9-16(44-28(46)17-3-1-2-4-18(17)29(44)47)11-40-25(21)22(7-13-5-14(33)8-15(34)6-13)41-23(45)12-43-27-24(26(42-43)31(37,38)39)19-10-20(19)30(27,35)36/h1-6,8-9,11,19-20,22H,7,10,12H2,(H,41,45)/t19-,20+,22-/m0/s1
• InChIKey: WZKVFGRXOLUFII-VWPQPMDRSA-N
• XLogP: 6.45
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.42
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 90281393) is N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncc(N2C(=O)c3ccccc3C2=O)cc1Br.

What is the InChIKey of N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is WZKVFGRXOLUFII-VWPQPMDRSA-N. The full InChI is InChI=1S/C31H19BrF7N5O3/c32-21-9-16(44-28(46)17-3-1-2-4-18(17)29(44)47)11-40-25(21)22(7-13-5-14(33)8-15(34)6-13)41-23(45)12-43-27-24(26(42-43)31(37,38)39)19-10-20(19)30(27,35)36/h1-6,8-9,11,19-20,22H,7,10,12H2,(H,41,45)/t19-,20+,22-/m0/s1.

What are the key properties of N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 722.42 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 90281393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).