(E)-1-pyrrolidin-1-yl-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-en-1-one

C39H41F4N5O3 — CID 155429871

About (E)-1-pyrrolidin-1-yl-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-en-1-one

(E)-1-pyrrolidin-1-yl-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-en-1-one (PubChem CID 155429871) has the molecular formula C39H41F4N5O3 and a molecular weight of 703.78 g/mol. Its IUPAC name is (E)-1-pyrrolidin-1-yl-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-en-1-one.

Molecular Properties

• Compound Name: (E)-1-pyrrolidin-1-yl-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-en-1-one
• PubChem CID: 155429871
• Molecular Formula: C39H41F4N5O3
• Molecular Weight: 703.78 g/mol
• Exact Mass: 703.31
• IUPAC Name: (E)-1-pyrrolidin-1-yl-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-en-1-one
• SMILES: O=C(/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1)N1CCCC1
• InChI: InChI=1S/C39H41F4N5O3/c40-37-30-23-28(13-15-32(30)48(46-37)35-12-4-7-22-50-35)36(31(24-39(41,42)43)27-9-2-1-3-10-27)29-14-16-33(44-25-29)51-26-38(17-18-38)45-19-8-11-34(49)47-20-5-6-21-47/h1-3,8-11,13-16,23,25,35,45H,4-7,12,17-22,24,26H2/b11-8+,36-31-
• InChIKey: KYFNVCRCLMQQGX-RBOXPHABSA-N
• XLogP: 7.86
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.78
LogP ≤ 5	7.86
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 (E)-1-pyrrolidin-1-yl-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-en-1-one?

The IUPAC name of (E)-1-pyrrolidin-1-yl-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-en-1-one (CID 155429871) is (E)-1-pyrrolidin-1-yl-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-en-1-one.

What is the SMILES notation for (E)-1-pyrrolidin-1-yl-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-en-1-one?

The canonical SMILES for (E)-1-pyrrolidin-1-yl-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-en-1-one is O=C(/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1)N1CCCC1.

What is the InChIKey of (E)-1-pyrrolidin-1-yl-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-en-1-one?

The InChIKey is KYFNVCRCLMQQGX-RBOXPHABSA-N. The full InChI is InChI=1S/C39H41F4N5O3/c40-37-30-23-28(13-15-32(30)48(46-37)35-12-4-7-22-50-35)36(31(24-39(41,42)43)27-9-2-1-3-10-27)29-14-16-33(44-25-29)51-26-38(17-18-38)45-19-8-11-34(49)47-20-5-6-21-47/h1-3,8-11,13-16,23,25,35,45H,4-7,12,17-22,24,26H2/b11-8+,36-31-.

What are the key properties of (E)-1-pyrrolidin-1-yl-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-en-1-one?

(E)-1-pyrrolidin-1-yl-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-en-1-one has a molecular weight of 703.78 g/mol, XLogP of 7.86, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-pyrrolidin-1-yl-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-en-1-one is sourced from PubChem (CID 155429871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).