6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid

C24H28FN3O4S — CID 15057025

IUPAC6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid
SMILESCn1c(CCNS(=O)(=O)c2ccc(F)cc2)ccc1C(CCCCC(=O)O)c1cccnc1
InChIInChI=1S/C24H28FN3O4S/c1-28-20(14-16-27-33(31,32)21-11-8-19(25)9-12-21)10-13-23(28)22(6-2-3-7-24(29)30)18-5-4-15-26-17-18/h4-5,8-13,15,17,22,27H,2-3,6-7,14,16H2,1H3,(H,29,30)
InChIKeyLJQQRKBELBFUKB-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.86
Rot. Bonds12

About 6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid

6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid (PubChem CID 15057025) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is 6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid.

Molecular Properties

Compound Name6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid
PubChem CID15057025
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC Name6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid
SMILESCn1c(CCNS(=O)(=O)c2ccc(F)cc2)ccc1C(CCCCC(=O)O)c1cccnc1
InChIInChI=1S/C24H28FN3O4S/c1-28-20(14-16-27-33(31,32)21-11-8-19(25)9-12-21)10-13-23(28)22(6-2-3-7-24(29)30)18-5-4-15-26-17-18/h4-5,8-13,15,17,22,27H,2-3,6-7,14,16H2,1H3,(H,29,30)
InChIKeyLJQQRKBELBFUKB-UHFFFAOYSA-N
XLogP3.86
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid?
The IUPAC name of 6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid (CID 15057025) is 6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid.
What is the SMILES notation for 6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid?
The canonical SMILES for 6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid is Cn1c(CCNS(=O)(=O)c2ccc(F)cc2)ccc1C(CCCCC(=O)O)c1cccnc1.
What is the InChIKey of 6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid?
The InChIKey is LJQQRKBELBFUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-28-20(14-16-27-33(31,32)21-11-8-19(25)9-12-21)10-13-23(28)22(6-2-3-7-24(29)30)18-5-4-15-26-17-18/h4-5,8-13,15,17,22,27H,2-3,6-7,14,16H2,1H3,(H,29,30).
What are the key properties of 6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid?
6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid has a molecular weight of 473.57 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]-6-pyridin-3-ylhexanoic acid is sourced from PubChem (CID 15057025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).