5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C₃₁H₃₁F₆N₅O₂ — CID 144505615

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 144505615) has the molecular formula C₃₁H₃₁F₆N₅O₂ and a molecular weight of 619.61 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 144505615
• Molecular Formula: C₃₁H₃₁F₆N₅O₂
• Molecular Weight: 619.61 g/mol
• Exact Mass: 619.24
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: [H]/N=C(/C=C\N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)C(F)(F)F
• InChI: InChI=1S/C31H31F6N5O2/c1-17(2)11-26(42(3)10-8-27(38)31(35,36)37)30(44)41-25(14-18-12-20(32)16-21(33)13-18)28-22(5-4-9-40-28)19-6-7-24(34)23(15-19)29(39)43/h4-10,12-13,15-17,25-26,38H,11,14H2,1-3H3,(H2,39,43)(H,41,44)/b10-8-,38-27-/t25-,26+/m0/s1
• InChIKey: BYLYRQXGWIQROU-UZMVUMDESA-N
• XLogP: 6.11
• TPSA: 112.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.61
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 144505615) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is [H]/N=C(/C=C\N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)C(F)(F)F.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is BYLYRQXGWIQROU-UZMVUMDESA-N. The full InChI is InChI=1S/C31H31F6N5O2/c1-17(2)11-26(42(3)10-8-27(38)31(35,36)37)30(44)41-25(14-18-12-20(32)16-21(33)13-18)28-22(5-4-9-40-28)19-6-7-24(34)23(15-19)29(39)43/h4-10,12-13,15-17,25-26,38H,11,14H2,1-3H3,(H2,39,43)(H,41,44)/b10-8-,38-27-/t25-,26+/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 619.61 g/mol, XLogP of 6.11, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[methyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]amino]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 144505615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144505615 — identifiers, structure, computed properties (public domain)

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