6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid

C44H43FN4O4+2 — CID 121289792

IUPAC6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESO=C(O)CCCCC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCCCCC(=O)O)cc5)cc4)nc(-c4cccc(F)c4)n3)cc2)cc1
InChIInChI=1S/C44H41FN4O4/c45-39-9-7-8-38(30-39)44-46-40(36-16-12-32(13-17-36)34-20-26-48(27-21-34)24-5-1-3-10-42(50)51)31-41(47-44)37-18-14-33(15-19-37)35-22-28-49(29-23-35)25-6-2-4-11-43(52)53/h7-9,12-23,26-31H,1-6,10-11,24-25H2/p+2
InChIKeyKZHQVBBZKPDPQJ-UHFFFAOYSA-P
MW710.85 g/mol
LogP8.82
Rot. Bonds17

About 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid

6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 121289792) has the molecular formula C44H43FN4O4+2 and a molecular weight of 710.85 g/mol. Its IUPAC name is 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
PubChem CID121289792
Molecular FormulaC44H43FN4O4+2
Molecular Weight710.85 g/mol
Exact Mass710.33
IUPAC Name6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESO=C(O)CCCCC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCCCCC(=O)O)cc5)cc4)nc(-c4cccc(F)c4)n3)cc2)cc1
InChIInChI=1S/C44H41FN4O4/c45-39-9-7-8-38(30-39)44-46-40(36-16-12-32(13-17-36)34-20-26-48(27-21-34)24-5-1-3-10-42(50)51)31-41(47-44)37-18-14-33(15-19-37)35-22-28-49(29-23-35)25-6-2-4-11-43(52)53/h7-9,12-23,26-31H,1-6,10-11,24-25H2/p+2
InChIKeyKZHQVBBZKPDPQJ-UHFFFAOYSA-P
XLogP8.82
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.85
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid (CID 121289792) is 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid is O=C(O)CCCCC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCCCCC(=O)O)cc5)cc4)nc(-c4cccc(F)c4)n3)cc2)cc1.
What is the InChIKey of 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?
The InChIKey is KZHQVBBZKPDPQJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H41FN4O4/c45-39-9-7-8-38(30-39)44-46-40(36-16-12-32(13-17-36)34-20-26-48(27-21-34)24-5-1-3-10-42(50)51)31-41(47-44)37-18-14-33(15-19-37)35-22-28-49(29-23-35)25-6-2-4-11-43(52)53/h7-9,12-23,26-31H,1-6,10-11,24-25H2/p+2.
What are the key properties of 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?
6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 710.85 g/mol, XLogP of 8.82, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 121289792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).