2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid

C24H25N5O4 — CID 78320285

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid
SMILESCc1cnc(C(=O)N2CCN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)CC2)cn1
InChIInChI=1S/C24H25N5O4/c1-15-13-26-20(14-25-15)23(31)28-10-8-27(9-11-28)22(30)18-6-7-19(24(32)33)21(12-18)29-16(2)4-5-17(29)3/h4-7,12-14H,8-11H2,1-3H3,(H,32,33)
InChIKeyMDIBRJYDSZHEAL-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.49
Rot. Bonds4

About 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 78320285) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid
PubChem CID78320285
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid
SMILESCc1cnc(C(=O)N2CCN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)CC2)cn1
InChIInChI=1S/C24H25N5O4/c1-15-13-26-20(14-25-15)23(31)28-10-8-27(9-11-28)22(30)18-6-7-19(24(32)33)21(12-18)29-16(2)4-5-17(29)3/h4-7,12-14H,8-11H2,1-3H3,(H,32,33)
InChIKeyMDIBRJYDSZHEAL-UHFFFAOYSA-N
XLogP2.49
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid (CID 78320285) is 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid is Cc1cnc(C(=O)N2CCN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)CC2)cn1.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is MDIBRJYDSZHEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-15-13-26-20(14-25-15)23(31)28-10-8-27(9-11-28)22(30)18-6-7-19(24(32)33)21(12-18)29-16(2)4-5-17(29)3/h4-7,12-14H,8-11H2,1-3H3,(H,32,33).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 447.50 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 78320285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).