(E)-1-[(3S)-3-methylpyrrolidin-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

C40H43F4N5O3 — CID 167660020

About (E)-1-[(3S)-3-methylpyrrolidin-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-[(3S)-3-methylpyrrolidin-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 167660020) has the molecular formula C40H43F4N5O3 and a molecular weight of 717.81 g/mol. Its IUPAC name is (E)-1-[(3S)-3-methylpyrrolidin-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-[(3S)-3-methylpyrrolidin-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: 167660020
• Molecular Formula: C40H43F4N5O3
• Molecular Weight: 717.81 g/mol
• Exact Mass: 717.33
• IUPAC Name: (E)-1-[(3S)-3-methylpyrrolidin-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: C[C@H]1CCN(C(=O)/C=C/CNC2(COc3ccc(/C(=C(/CC(F)(F)F)c4ccccc4)c4ccc5c(c4)c(F)nn5C4CCCCO4)cn3)CC2)C1
• InChI: InChI=1S/C40H43F4N5O3/c1-27-16-20-48(25-27)35(50)10-7-19-46-39(17-18-39)26-52-34-15-13-30(24-45-34)37(32(23-40(42,43)44)28-8-3-2-4-9-28)29-12-14-33-31(22-29)38(41)47-49(33)36-11-5-6-21-51-36/h2-4,7-10,12-15,22,24,27,36,46H,5-6,11,16-21,23,25-26H2,1H3/b10-7+,37-32-/t27-,36?/m0/s1
• InChIKey: YLSBLRHKHWACHF-DJCJQBDVSA-N
• XLogP: 8.11
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.81
LogP ≤ 5	8.11
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-[(3S)-3-methylpyrrolidin-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-[(3S)-3-methylpyrrolidin-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 167660020) is (E)-1-[(3S)-3-methylpyrrolidin-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-[(3S)-3-methylpyrrolidin-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-[(3S)-3-methylpyrrolidin-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 C[C@H]1CCN(C(=O)/C=C/CNC2(COc3ccc(/C(=C(/CC(F)(F)F)c4ccccc4)c4ccc5c(c4)c(F)nn5C4CCCCO4)cn3)CC2)C1.

What is the InChIKey of (E)-1-[(3S)-3-methylpyrrolidin-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 YLSBLRHKHWACHF-DJCJQBDVSA-N. The full InChI is InChI=1S/C40H43F4N5O3/c1-27-16-20-48(25-27)35(50)10-7-19-46-39(17-18-39)26-52-34-15-13-30(24-45-34)37(32(23-40(42,43)44)28-8-3-2-4-9-28)29-12-14-33-31(22-29)38(41)47-49(33)36-11-5-6-21-51-36/h2-4,7-10,12-15,22,24,27,36,46H,5-6,11,16-21,23,25-26H2,1H3/b10-7+,37-32-/t27-,36?/m0/s1.

What are the key properties of (E)-1-[(3S)-3-methylpyrrolidin-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-[(3S)-3-methylpyrrolidin-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 717.81 g/mol, XLogP of 8.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3S)-3-methylpyrrolidin-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 167660020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).