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

C37H39F4N5O3 — CID 175202855

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

N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide (PubChem CID 175202855) has the molecular formula C37H39F4N5O3 and a molecular weight of 677.74 g/mol. Its IUPAC name is N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide
• PubChem CID: 175202855
• Molecular Formula: C37H39F4N5O3
• Molecular Weight: 677.74 g/mol
• Exact Mass: 677.30
• IUPAC Name: N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide
• SMILES: CN(C)C(=O)C=CCNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1
• InChI: InChI=1S/C37H39F4N5O3/c1-45(2)32(47)11-8-19-43-36(17-18-36)24-49-31-16-14-27(23-42-31)34(29(22-37(39,40)41)25-9-4-3-5-10-25)26-13-15-30-28(21-26)35(38)44-46(30)33-12-6-7-20-48-33/h3-5,8-11,13-16,21,23,33,43H,6-7,12,17-20,22,24H2,1-2H3/b11-8?,34-29-
• InChIKey: XINGZFYIRMKOBN-BPKPTWSESA-N
• XLogP: 7.33
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.74
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide (CID 175202855) is N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide?

The canonical SMILES for N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide is CN(C)C(=O)C=CCNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.

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

The InChIKey is XINGZFYIRMKOBN-BPKPTWSESA-N. The full InChI is InChI=1S/C37H39F4N5O3/c1-45(2)32(47)11-8-19-43-36(17-18-36)24-49-31-16-14-27(23-42-31)34(29(22-37(39,40)41)25-9-4-3-5-10-25)26-13-15-30-28(21-26)35(38)44-46(30)33-12-6-7-20-48-33/h3-5,8-11,13-16,21,23,33,43H,6-7,12,17-20,22,24H2,1-2H3/b11-8?,34-29-.

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

N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide has a molecular weight of 677.74 g/mol, XLogP of 7.33, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide is sourced from PubChem (CID 175202855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).