5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C27H23F6N5O3 — CID 162564259

About 5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 162564259) has the molecular formula C27H23F6N5O3 and a molecular weight of 579.50 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 162564259
• Molecular Formula: C27H23F6N5O3
• Molecular Weight: 579.50 g/mol
• Exact Mass: 579.17
• IUPAC Name: 5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C/N=C/C(CO)=C(N)C(F)(F)F)ccc1F
• InChI: InChI=1S/C27H23F6N5O3/c28-17-6-14(7-18(29)10-17)8-22(38-23(40)12-36-11-16(13-39)25(34)27(31,32)33)24-19(2-1-5-37-24)15-3-4-21(30)20(9-15)26(35)41/h1-7,9-11,22,39H,8,12-13,34H2,(H2,35,41)(H,38,40)/b25-16?,36-11+/t22-/m0/s1
• InChIKey: YTAWLKVDRJONRT-MEOKFVBLSA-N
• XLogP: 3.50
• TPSA: 143.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 162564259) is 5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C/N=C/C(CO)=C(N)C(F)(F)F)ccc1F.

What is the InChIKey of 5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is YTAWLKVDRJONRT-MEOKFVBLSA-N. The full InChI is InChI=1S/C27H23F6N5O3/c28-17-6-14(7-18(29)10-17)8-22(38-23(40)12-36-11-16(13-39)25(34)27(31,32)33)24-19(2-1-5-37-24)15-3-4-21(30)20(9-15)26(35)41/h1-7,9-11,22,39H,8,12-13,34H2,(H2,35,41)(H,38,40)/b25-16?,36-11+/t22-/m0/s1.

What are the key properties of 5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 579.50 g/mol, XLogP of 3.50, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 162564259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).