5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C31H25F6N5O3 — CID 144505580

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 144505580) 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-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 144505580
• Molecular Formula: C31H25F6N5O3
• Molecular Weight: 629.56 g/mol
• Exact Mass: 629.19
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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]2CC[C@H]32)ccc1F
• InChI: InChI=1S/C31H25F6N5O3/c32-16-8-14(9-17(33)12-16)10-23(26-18(2-1-7-39-26)15-3-6-22(34)21(11-15)30(38)45)40-24(43)13-42-27-25(29(41-42)31(35,36)37)19-4-5-20(19)28(27)44/h1-3,6-9,11-12,19-20,23,28,44H,4-5,10,13H2,(H2,38,45)(H,40,43)/t19-,20+,23-,28+/m0/s1
• InChIKey: TYRDUNVDQIXBDH-AIZROSJQSA-N
• XLogP: 5.12
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.56
LogP ≤ 5	5.12
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-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 144505580) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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]2CC[C@H]32)ccc1F.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is TYRDUNVDQIXBDH-AIZROSJQSA-N. The full InChI is InChI=1S/C31H25F6N5O3/c32-16-8-14(9-17(33)12-16)10-23(26-18(2-1-7-39-26)15-3-6-22(34)21(11-15)30(38)45)40-24(43)13-42-27-25(29(41-42)31(35,36)37)19-4-5-20(19)28(27)44/h1-3,6-9,11-12,19-20,23,28,44H,4-5,10,13H2,(H2,38,45)(H,40,43)/t19-,20+,23-,28+/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 629.56 g/mol, XLogP of 5.12, 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-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 144505580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).