2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide

C29H29F4N5O2 — CID 134543888

About 2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide

2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide (PubChem CID 134543888) has the molecular formula C29H29F4N5O2 and a molecular weight of 555.58 g/mol. Its IUPAC name is 2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide.

Molecular Properties

• Compound Name: 2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide
• PubChem CID: 134543888
• Molecular Formula: C29H29F4N5O2
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide
• SMILES: CC(CCNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)C(N)=O
• InChI: InChI=1S/C29H29F4N5O2/c1-18(28(34)39)11-12-35-13-14-40-25-10-8-21(17-36-25)26(20-7-9-24-22(15-20)27(30)38-37-24)23(16-29(31,32)33)19-5-3-2-4-6-19/h2-10,15,17-18,35H,11-14,16H2,1H3,(H2,34,39)(H,37,38)/b26-23-
• InChIKey: KWKFGHQDDSOQHN-RWEWTDSWSA-N
• XLogP: 5.49
• TPSA: 105.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide?

The IUPAC name of 2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide (CID 134543888) is 2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide.

What is the SMILES notation for 2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide?

The canonical SMILES for 2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide is CC(CCNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)C(N)=O.

What is the InChIKey of 2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide?

The InChIKey is KWKFGHQDDSOQHN-RWEWTDSWSA-N. The full InChI is InChI=1S/C29H29F4N5O2/c1-18(28(34)39)11-12-35-13-14-40-25-10-8-21(17-36-25)26(20-7-9-24-22(15-20)27(30)38-37-24)23(16-29(31,32)33)19-5-3-2-4-6-19/h2-10,15,17-18,35H,11-14,16H2,1H3,(H2,34,39)(H,37,38)/b26-23-.

What are the key properties of 2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide?

2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide has a molecular weight of 555.58 g/mol, XLogP of 5.49, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide is sourced from PubChem (CID 134543888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).