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

C33H33F4N5O2 — CID 175200649

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

N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide (PubChem CID 175200649) has the molecular formula C33H33F4N5O2 and a molecular weight of 607.65 g/mol. Its IUPAC name is N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide
• PubChem CID: 175200649
• Molecular Formula: C33H33F4N5O2
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.26
• IUPAC Name: N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide
• SMILES: CN(C)C(=O)C=CCN(C)C1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1
• InChI: InChI=1S/C33H33F4N5O2/c1-41(2)29(43)10-7-17-42(3)32(15-16-32)21-44-28-14-12-24(20-38-28)30(23-11-13-27-25(18-23)31(34)40-39-27)26(19-33(35,36)37)22-8-5-4-6-9-22/h4-14,18,20H,15-17,19,21H2,1-3H3,(H,39,40)/b10-7?,30-26-
• InChIKey: KTRVRDUCHXCBQX-YLPGTCLMSA-N
• XLogP: 6.50
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	6.50
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 N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide?

The IUPAC name of N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide (CID 175200649) is N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide.

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

The canonical SMILES for N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide is CN(C)C(=O)C=CCN(C)C1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.

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

The InChIKey is KTRVRDUCHXCBQX-YLPGTCLMSA-N. The full InChI is InChI=1S/C33H33F4N5O2/c1-41(2)29(43)10-7-17-42(3)32(15-16-32)21-44-28-14-12-24(20-38-28)30(23-11-13-27-25(18-23)31(34)40-39-27)26(19-33(35,36)37)22-8-5-4-6-9-22/h4-14,18,20H,15-17,19,21H2,1-3H3,(H,39,40)/b10-7?,30-26-.

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

N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide has a molecular weight of 607.65 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide is sourced from PubChem (CID 175200649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).