(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid

C32H30F4N4O4 — CID 175784601

About (3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid

(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid (PubChem CID 175784601) has the molecular formula C32H30F4N4O4 and a molecular weight of 610.61 g/mol. Its IUPAC name is (3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
• PubChem CID: 175784601
• Molecular Formula: C32H30F4N4O4
• Molecular Weight: 610.61 g/mol
• Exact Mass: 610.22
• IUPAC Name: (3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
• SMILES: O=C(O)N1CC[C@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
• InChI: InChI=1S/C32H30F4N4O4/c33-30-24-16-21(9-11-26(24)40(38-30)28-8-4-5-15-43-28)29(25(17-32(34,35)36)20-6-2-1-3-7-20)22-10-12-27(37-18-22)44-23-13-14-39(19-23)31(41)42/h1-3,6-7,9-12,16,18,23,28H,4-5,8,13-15,17,19H2,(H,41,42)/b29-25-/t23-,28?/m0/s1
• InChIKey: AWNFLOQYJQDRHF-FCCSUVMKSA-N
• XLogP: 7.31
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.61
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid (CID 175784601) is (3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.

What is the InChIKey of (3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?

The InChIKey is AWNFLOQYJQDRHF-FCCSUVMKSA-N. The full InChI is InChI=1S/C32H30F4N4O4/c33-30-24-16-21(9-11-26(24)40(38-30)28-8-4-5-15-43-28)29(25(17-32(34,35)36)20-6-2-1-3-7-20)22-10-12-27(37-18-22)44-23-13-14-39(19-23)31(41)42/h1-3,6-7,9-12,16,18,23,28H,4-5,8,13-15,17,19H2,(H,41,42)/b29-25-/t23-,28?/m0/s1.

What are the key properties of (3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?

(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid has a molecular weight of 610.61 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175784601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).