5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C31H25F6N5O3 — CID 147312029

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 147312029) has the molecular formula C31H25F6N5O3 and a molecular weight of 629.56 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 147312029
• Molecular Formula: C31H25F6N5O3
• Molecular Weight: 629.56 g/mol
• Exact Mass: 629.19
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: C[C@H]1[C@H]2c3c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4ncccc4-c4ccc(F)c(C(N)=O)c4)c3[C@@H](O)[C@@H]12
• InChI: InChI=1S/C31H25F6N5O3/c1-13-23-24(13)28(44)27-25(23)29(31(35,36)37)41-42(27)12-22(43)40-21(9-14-7-16(32)11-17(33)8-14)26-18(3-2-6-39-26)15-4-5-20(34)19(10-15)30(38)45/h2-8,10-11,13,21,23-24,28,44H,9,12H2,1H3,(H2,38,45)(H,40,43)/t13-,21-,23+,24-,28-/m0/s1
• InChIKey: CYDJVUBNOGWEKZ-AXVKNFGPSA-N
• XLogP: 4.98
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.56
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 147312029) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is C[C@H]1[C@H]2c3c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4ncccc4-c4ccc(F)c(C(N)=O)c4)c3[C@@H](O)[C@@H]12.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is CYDJVUBNOGWEKZ-AXVKNFGPSA-N. The full InChI is InChI=1S/C31H25F6N5O3/c1-13-23-24(13)28(44)27-25(23)29(31(35,36)37)41-42(27)12-22(43)40-21(9-14-7-16(32)11-17(33)8-14)26-18(3-2-6-39-26)15-4-5-20(34)19(10-15)30(38)45/h2-8,10-11,13,21,23-24,28,44H,9,12H2,1H3,(H2,38,45)(H,40,43)/t13-,21-,23+,24-,28-/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 629.56 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,3S,4S,5S)-5-hydroxy-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 147312029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).