(E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide

C33H34F4N6O — CID 155429927

About (E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide

(E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide (PubChem CID 155429927) has the molecular formula C33H34F4N6O and a molecular weight of 606.67 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide
• PubChem CID: 155429927
• Molecular Formula: C33H34F4N6O
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.27
• IUPAC Name: (E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide
• SMILES: CN(C)C(=O)/C=C/CNC1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1
• InChI: InChI=1S/C33H34F4N6O/c1-42(2)30(44)9-6-16-38-25-14-17-43(18-15-25)29-13-11-24(21-39-29)31(23-10-12-28-26(19-23)32(34)41-40-28)27(20-33(35,36)37)22-7-4-3-5-8-22/h3-13,19,21,25,38H,14-18,20H2,1-2H3,(H,40,41)/b9-6+,31-27-
• InChIKey: VTJQYEKQDATQHK-PKSKTZBOSA-N
• XLogP: 6.21
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide?

The IUPAC name of (E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide (CID 155429927) is (E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide.

What is the SMILES notation for (E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide?

The canonical SMILES for (E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide is CN(C)C(=O)/C=C/CNC1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.

What is the InChIKey of (E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide?

The InChIKey is VTJQYEKQDATQHK-PKSKTZBOSA-N. The full InChI is InChI=1S/C33H34F4N6O/c1-42(2)30(44)9-6-16-38-25-14-17-43(18-15-25)29-13-11-24(21-39-29)31(23-10-12-28-26(19-23)32(34)41-40-28)27(20-33(35,36)37)22-7-4-3-5-8-22/h3-13,19,21,25,38H,14-18,20H2,1-2H3,(H,40,41)/b9-6+,31-27-.

What are the key properties of (E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide?

(E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide has a molecular weight of 606.67 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide is sourced from PubChem (CID 155429927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).