(E)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one

C34H33F4N5O2 — CID 167533053

About (E)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one

(E)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one (PubChem CID 167533053) has the molecular formula C34H33F4N5O2 and a molecular weight of 619.66 g/mol. Its IUPAC name is (E)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one
• PubChem CID: 167533053
• Molecular Formula: C34H33F4N5O2
• Molecular Weight: 619.66 g/mol
• Exact Mass: 619.26
• IUPAC Name: (E)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one
• SMILES: CC1CN(C(=O)/C=C/CNC2(COc3ccc(/C(=C(/CC(F)(F)F)c4ccccc4)c4ccc5n[nH]c(F)c5c4)cn3)CC2)C1
• InChI: InChI=1S/C34H33F4N5O2/c1-22-19-43(20-22)30(44)8-5-15-40-33(13-14-33)21-45-29-12-10-25(18-39-29)31(24-9-11-28-26(16-24)32(35)42-41-28)27(17-34(36,37)38)23-6-3-2-4-7-23/h2-12,16,18,22,40H,13-15,17,19-21H2,1H3,(H,41,42)/b8-5+,31-27-
• InChIKey: NMTIOSBKKALFGS-YWMXCZFPSA-N
• XLogP: 6.54
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.66
LogP ≤ 5	6.54
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)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one?

The IUPAC name of (E)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one (CID 167533053) is (E)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one.

What is the SMILES notation for (E)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one?

The canonical SMILES for (E)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one is CC1CN(C(=O)/C=C/CNC2(COc3ccc(/C(=C(/CC(F)(F)F)c4ccccc4)c4ccc5n[nH]c(F)c5c4)cn3)CC2)C1.

What is the InChIKey of (E)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one?

The InChIKey is NMTIOSBKKALFGS-YWMXCZFPSA-N. The full InChI is InChI=1S/C34H33F4N5O2/c1-22-19-43(20-22)30(44)8-5-15-40-33(13-14-33)21-45-29-12-10-25(18-39-29)31(24-9-11-28-26(16-24)32(35)42-41-28)27(17-34(36,37)38)23-6-3-2-4-7-23/h2-12,16,18,22,40H,13-15,17,19-21H2,1H3,(H,41,42)/b8-5+,31-27-.

What are the key properties of (E)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one?

(E)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one has a molecular weight of 619.66 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3-methylazetidin-1-yl)-4-[[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-en-1-one is sourced from PubChem (CID 167533053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).