5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide

C39H32F8N4O3 — CID 147166629

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 147166629) has the molecular formula C39H32F8N4O3 and a molecular weight of 756.69 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 147166629
• Molecular Formula: C39H32F8N4O3
• Molecular Weight: 756.69 g/mol
• Exact Mass: 756.23
• IUPAC Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2ccc(C#CC3(O)CCCCC3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C39H32F8N4O3/c40-23-13-20(14-24(41)17-23)12-22(15-26(52)19-51-35-32(34(50-51)39(45,46)47)28-18-30(28)38(35,43)44)33-27(21-4-7-31(42)29(16-21)36(48)53)6-5-25(49-33)8-11-37(54)9-2-1-3-10-37/h4-7,13-14,16-17,22,28,30,54H,1-3,9-10,12,15,18-19H2,(H2,48,53)/t22-,28+,30-/m1/s1
• InChIKey: BWXDXMGKGOXDNF-LGTHEAAHSA-N
• XLogP: 7.72
• TPSA: 111.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.69
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide (CID 147166629) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2ccc(C#CC3(O)CCCCC3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is BWXDXMGKGOXDNF-LGTHEAAHSA-N. The full InChI is InChI=1S/C39H32F8N4O3/c40-23-13-20(14-24(41)17-23)12-22(15-26(52)19-51-35-32(34(50-51)39(45,46)47)28-18-30(28)38(35,43)44)33-27(21-4-7-31(42)29(16-21)36(48)53)6-5-25(49-33)8-11-37(54)9-2-1-3-10-37/h4-7,13-14,16-17,22,28,30,54H,1-3,9-10,12,15,18-19H2,(H2,48,53)/t22-,28+,30-/m1/s1.

What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 756.69 g/mol, XLogP of 7.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 147166629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).