(E)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide

C32H32F4N6O — CID 172738486

About (E)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide

(E)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide (PubChem CID 172738486) has the molecular formula C32H32F4N6O and a molecular weight of 592.64 g/mol. Its IUPAC name is (E)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide.

Molecular Properties

• Compound Name: (E)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide
• PubChem CID: 172738486
• Molecular Formula: C32H32F4N6O
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.26
• IUPAC Name: (E)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide
• SMILES: CC(C)(/C=C/C(N)=O)N[C@@H]1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
• InChI: InChI=1S/C32H32F4N6O/c1-31(2,14-12-27(37)43)39-23-13-15-42(19-23)28-11-9-22(18-38-28)29(21-8-10-26-24(16-21)30(33)41-40-26)25(17-32(34,35)36)20-6-4-3-5-7-20/h3-12,14,16,18,23,39H,13,15,17,19H2,1-2H3,(H2,37,43)(H,40,41)/b14-12+,29-25-/t23-/m1/s1
• InChIKey: ITQJUMONTKPBRX-MSOOWETNSA-N
• XLogP: 6.00
• TPSA: 99.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
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)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide?

The IUPAC name of (E)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide (CID 172738486) is (E)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide.

What is the SMILES notation for (E)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide?

The canonical SMILES for (E)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide is CC(C)(/C=C/C(N)=O)N[C@@H]1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.

What is the InChIKey of (E)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide?

The InChIKey is ITQJUMONTKPBRX-MSOOWETNSA-N. The full InChI is InChI=1S/C32H32F4N6O/c1-31(2,14-12-27(37)43)39-23-13-15-42(19-23)28-11-9-22(18-38-28)29(21-8-10-26-24(16-21)30(33)41-40-26)25(17-32(34,35)36)20-6-4-3-5-7-20/h3-12,14,16,18,23,39H,13,15,17,19H2,1-2H3,(H2,37,43)(H,40,41)/b14-12+,29-25-/t23-/m1/s1.

What are the key properties of (E)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide?

(E)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide has a molecular weight of 592.64 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-methyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]pent-2-enamide is sourced from PubChem (CID 172738486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).