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

C30H23F6N5O3 — CID 89369927

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S,5R)-5-hydroxy-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,4S,5R)-5-hydroxy-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 89369927) has the molecular formula C30H23F6N5O3 and a molecular weight of 615.53 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S,5R)-5-hydroxy-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,4S,5R)-5-hydroxy-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: 89369927
• Molecular Formula: C30H23F6N5O3
• Molecular Weight: 615.53 g/mol
• Exact Mass: 615.17
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S,5R)-5-hydroxy-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: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2[C@H](O)[C@H]2C[C@@H]32)ccc1F
• InChI: InChI=1S/C30H23F6N5O3/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-38-25)14-3-4-21(33)20(9-14)29(37)44)39-23(42)12-41-26-24(18-11-19(18)27(26)43)28(40-41)30(34,35)36/h1-7,9-10,18-19,22,27,43H,8,11-12H2,(H2,37,44)(H,39,42)/t18-,19+,22+,27-/m1/s1
• InChIKey: OAALGORGSMRMRZ-BZACTLBSSA-N
• XLogP: 4.73
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.53
LogP ≤ 5	4.73
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,4S,5R)-5-hydroxy-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,4S,5R)-5-hydroxy-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 89369927) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S,5R)-5-hydroxy-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,4S,5R)-5-hydroxy-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,4S,5R)-5-hydroxy-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 NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2[C@H](O)[C@H]2C[C@@H]32)ccc1F.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S,5R)-5-hydroxy-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 OAALGORGSMRMRZ-BZACTLBSSA-N. The full InChI is InChI=1S/C30H23F6N5O3/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-38-25)14-3-4-21(33)20(9-14)29(37)44)39-23(42)12-41-26-24(18-11-19(18)27(26)43)28(40-41)30(34,35)36/h1-7,9-10,18-19,22,27,43H,8,11-12H2,(H2,37,44)(H,39,42)/t18-,19+,22+,27-/m1/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S,5R)-5-hydroxy-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,4S,5R)-5-hydroxy-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 615.53 g/mol, XLogP of 4.73, 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,4S,5R)-5-hydroxy-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 89369927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).