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

C34H36F4N6O — CID 155429922

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

(E)-N,N-dimethyl-4-[methyl-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-enamide (PubChem CID 155429922) has the molecular formula C34H36F4N6O and a molecular weight of 620.70 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[methyl-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N,N-dimethyl-4-[methyl-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-enamide
• PubChem CID: 155429922
• Molecular Formula: C34H36F4N6O
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.29
• IUPAC Name: (E)-N,N-dimethyl-4-[methyl-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-enamide
• SMILES: CN(C)C(=O)/C=C/CN(C)[C@H]1CCCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
• InChI: InChI=1S/C34H36F4N6O/c1-42(2)31(45)12-8-17-43(3)26-11-7-18-44(22-26)30-16-14-25(21-39-30)32(24-13-15-29-27(19-24)33(35)41-40-29)28(20-34(36,37)38)23-9-5-4-6-10-23/h4-6,8-10,12-16,19,21,26H,7,11,17-18,20,22H2,1-3H3,(H,40,41)/b12-8+,32-28-/t26-/m0/s1
• InChIKey: VVAUDBGWPOWHQI-JZKOCKCFSA-N
• XLogP: 6.55
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
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-[methyl-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-enamide?

The IUPAC name of (E)-N,N-dimethyl-4-[methyl-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-enamide (CID 155429922) is (E)-N,N-dimethyl-4-[methyl-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-enamide.

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

The canonical SMILES for (E)-N,N-dimethyl-4-[methyl-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-enamide is CN(C)C(=O)/C=C/CN(C)[C@H]1CCCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.

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

The InChIKey is VVAUDBGWPOWHQI-JZKOCKCFSA-N. The full InChI is InChI=1S/C34H36F4N6O/c1-42(2)31(45)12-8-17-43(3)26-11-7-18-44(22-26)30-16-14-25(21-39-30)32(24-13-15-29-27(19-24)33(35)41-40-29)28(20-34(36,37)38)23-9-5-4-6-10-23/h4-6,8-10,12-16,19,21,26H,7,11,17-18,20,22H2,1-3H3,(H,40,41)/b12-8+,32-28-/t26-/m0/s1.

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

(E)-N,N-dimethyl-4-[methyl-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-enamide has a molecular weight of 620.70 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N,N-dimethyl-4-[methyl-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-enamide is sourced from PubChem (CID 155429922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).