1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid

About 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid

1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid (PubChem CID 147220082) has the molecular formula C34H35FN4O5 and a molecular weight of 598.68 g/mol. Its IUPAC name is 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name	1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid
PubChem CID	147220082
Molecular Formula	C34H35FN4O5
Molecular Weight	598.68 g/mol
Exact Mass	598.26
IUPAC Name	1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid
SMILES	Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCC(C(=O)O)C5)c[nH]4)c3)cc2)c1
InChI	InChI=1S/C34H35FN4O5/c1-22-3-8-30(35)25(15-22)17-27(40)16-23-4-6-28(7-5-23)44-29-9-12-36-32(19-29)31-18-26(20-38-31)33(41)37-11-2-13-39-14-10-24(21-39)34(42)43/h3-9,12,15,18-20,24,38H,2,10-11,13-14,16-17,21H2,1H3,(H,37,41)(H,42,43)
InChIKey	CGWXQIRKVDMNNF-UHFFFAOYSA-N
XLogP	5.20
TPSA	124.62 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid (CID 147220082) is 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCC(C(=O)O)C5)c[nH]4)c3)cc2)c1.

What is the InChIKey of 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid?

The InChIKey is CGWXQIRKVDMNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O5/c1-22-3-8-30(35)25(15-22)17-27(40)16-23-4-6-28(7-5-23)44-29-9-12-36-32(19-29)31-18-26(20-38-31)33(41)37-11-2-13-39-14-10-24(21-39)34(42)43/h3-9,12,15,18-20,24,38H,2,10-11,13-14,16-17,21H2,1H3,(H,37,41)(H,42,43).

What are the key properties of 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid?

1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 598.68 g/mol, XLogP of 5.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 147220082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).