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

C33H34F4N6O — CID 175186543

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

N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide (PubChem CID 175186543) has the molecular formula C33H34F4N6O and a molecular weight of 606.67 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide
• PubChem CID: 175186543
• Molecular Formula: C33H34F4N6O
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.27
• IUPAC Name: N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide
• SMILES: CN(C)C(=O)C=CCN1CCCC(Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
• InChI: InChI=1S/C33H34F4N6O/c1-42(2)30(44)11-7-17-43-16-6-10-25(21-43)39-29-15-13-24(20-38-29)31(23-12-14-28-26(18-23)32(34)41-40-28)27(19-33(35,36)37)22-8-4-3-5-9-22/h3-5,7-9,11-15,18,20,25H,6,10,16-17,19,21H2,1-2H3,(H,38,39)(H,40,41)/b11-7?,31-27-
• InChIKey: NISXYNKWAVHRGK-RUPZTHOTSA-N
• XLogP: 6.53
• 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	6.53
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 N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide?

The IUPAC name of N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide (CID 175186543) is N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide.

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

The canonical SMILES for N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide is CN(C)C(=O)C=CCN1CCCC(Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.

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

The InChIKey is NISXYNKWAVHRGK-RUPZTHOTSA-N. The full InChI is InChI=1S/C33H34F4N6O/c1-42(2)30(44)11-7-17-43-16-6-10-25(21-43)39-29-15-13-24(20-38-29)31(23-12-14-28-26(18-23)32(34)41-40-28)27(19-33(35,36)37)22-8-4-3-5-9-22/h3-5,7-9,11-15,18,20,25H,6,10,16-17,19,21H2,1-2H3,(H,38,39)(H,40,41)/b11-7?,31-27-.

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

N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide has a molecular weight of 606.67 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 175186543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).