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

C34H35FN4O5 — CID 159249523

IUPAC1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCCC5C(=O)O)c[nH]4)c3)cc2)c1
InChIInChI=1S/C34H35FN4O5/c1-22-5-10-29(35)24(16-22)18-26(40)17-23-6-8-27(9-7-23)44-28-11-13-36-31(20-28)30-19-25(21-38-30)33(41)37-12-3-15-39-14-2-4-32(39)34(42)43/h5-11,13,16,19-21,32,38H,2-4,12,14-15,17-18H2,1H3,(H,37,41)(H,42,43)
InChIKeyKVCNESNADFRVED-UHFFFAOYSA-N
MW598.68 g/mol
LogP5.34
Rot. Bonds13

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

1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid (PubChem CID 159249523) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid
PubChem CID159249523
Molecular FormulaC34H35FN4O5
Molecular Weight598.68 g/mol
Exact Mass598.26
IUPAC Name1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCCC5C(=O)O)c[nH]4)c3)cc2)c1
InChIInChI=1S/C34H35FN4O5/c1-22-5-10-29(35)24(16-22)18-26(40)17-23-6-8-27(9-7-23)44-28-11-13-36-31(20-28)30-19-25(21-38-30)33(41)37-12-3-15-39-14-2-4-32(39)34(42)43/h5-11,13,16,19-21,32,38H,2-4,12,14-15,17-18H2,1H3,(H,37,41)(H,42,43)
InChIKeyKVCNESNADFRVED-UHFFFAOYSA-N
XLogP5.34
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-2-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-2-carboxylic acid (CID 159249523) is 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-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-2-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-2-carboxylic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCCC5C(=O)O)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-2-carboxylic acid?
The InChIKey is KVCNESNADFRVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O5/c1-22-5-10-29(35)24(16-22)18-26(40)17-23-6-8-27(9-7-23)44-28-11-13-36-31(20-28)30-19-25(21-38-30)33(41)37-12-3-15-39-14-2-4-32(39)34(42)43/h5-11,13,16,19-21,32,38H,2-4,12,14-15,17-18H2,1H3,(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-2-carboxylic acid?
1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 598.68 g/mol, XLogP of 5.34, 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-2-carboxylic acid is sourced from PubChem (CID 159249523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).