1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one

C32H29F2N3O4 — CID 158235230

About 1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one

1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one (PubChem CID 158235230) has the molecular formula C32H29F2N3O4 and a molecular weight of 557.60 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one
• PubChem CID: 158235230
• Molecular Formula: C32H29F2N3O4
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.21
• IUPAC Name: 1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one
• SMILES: C=C(O)C1CCN(C(=O)c2c[nH]c(-c3cc(Oc4ccc(CC(=O)Cc5cc(C)ccc5F)c(F)c4)ccn3)c2)C1
• InChI: InChI=1S/C32H29F2N3O4/c1-19-3-6-28(33)23(11-19)13-25(39)12-21-4-5-26(15-29(21)34)41-27-7-9-35-31(16-27)30-14-24(17-36-30)32(40)37-10-8-22(18-37)20(2)38/h3-7,9,11,14-17,22,36,38H,2,8,10,12-13,18H2,1H3
• InChIKey: HITHXIKVUVFSTN-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?

The IUPAC name of 1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one (CID 158235230) is 1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one.

What is the SMILES notation for 1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?

The canonical SMILES for 1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one is C=C(O)C1CCN(C(=O)c2c[nH]c(-c3cc(Oc4ccc(CC(=O)Cc5cc(C)ccc5F)c(F)c4)ccn3)c2)C1.

What is the InChIKey of 1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?

The InChIKey is HITHXIKVUVFSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O4/c1-19-3-6-28(33)23(11-19)13-25(39)12-21-4-5-26(15-29(21)34)41-27-7-9-35-31(16-27)30-14-24(17-36-30)32(40)37-10-8-22(18-37)20(2)38/h3-7,9,11,14-17,22,36,38H,2,8,10,12-13,18H2,1H3.

What are the key properties of 1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?

1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one has a molecular weight of 557.60 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one is sourced from PubChem (CID 158235230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).