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

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

1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one (PubChem CID 58167860) has the molecular formula C32H30FN3O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one.

Molecular Properties

Compound Name	1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one
PubChem CID	58167860
Molecular Formula	C32H30FN3O4
Molecular Weight	539.61 g/mol
Exact Mass	539.22
IUPAC Name	1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one
SMILES	C=C(O)C1CCN(C(=O)c2c[nH]c(-c3cc(Oc4ccc(CC(=O)Cc5cc(C)ccc5F)cc4)ccn3)c2)C1
InChI	InChI=1S/C32H30FN3O4/c1-20-3-8-29(33)24(13-20)15-26(38)14-22-4-6-27(7-5-22)40-28-9-11-34-31(17-28)30-16-25(18-35-30)32(39)36-12-10-23(19-36)21(2)37/h3-9,11,13,16-18,23,35,37H,2,10,12,14-15,19H2,1H3
InChIKey	DHLRJAQNPBXUNH-UHFFFAOYSA-N
XLogP	6.20
TPSA	95.52 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one (CID 58167860) is 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one.

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

The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one is C=C(O)C1CCN(C(=O)c2c[nH]c(-c3cc(Oc4ccc(CC(=O)Cc5cc(C)ccc5F)cc4)ccn3)c2)C1.

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

The InChIKey is DHLRJAQNPBXUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O4/c1-20-3-8-29(33)24(13-20)15-26(38)14-22-4-6-27(7-5-22)40-28-9-11-34-31(17-28)30-16-25(18-35-30)32(39)36-12-10-23(19-36)21(2)37/h3-9,11,13,16-18,23,35,37H,2,10,12,14-15,19H2,1H3.

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

1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one has a molecular weight of 539.61 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one is sourced from PubChem (CID 58167860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).