4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid

C25H20ClN5O4 — CID 56960909

IUPAC4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)C(=O)N2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)cc1
InChIInChI=1S/C25H20ClN5O4/c26-18-6-7-19-20(13-18)29-23(28-19)17-5-8-21(27-14-17)30-9-11-31(12-10-30)24(33)22(32)15-1-3-16(4-2-15)25(34)35/h1-8,13-14H,9-12H2,(H,28,29)(H,34,35)
InChIKeyVALMNDKBLMLFPG-UHFFFAOYSA-N
MW489.92 g/mol
LogP3.51
Rot. Bonds5

About 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid

4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid (PubChem CID 56960909) has the molecular formula C25H20ClN5O4 and a molecular weight of 489.92 g/mol. Its IUPAC name is 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid
PubChem CID56960909
Molecular FormulaC25H20ClN5O4
Molecular Weight489.92 g/mol
Exact Mass489.12
IUPAC Name4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)C(=O)N2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)cc1
InChIInChI=1S/C25H20ClN5O4/c26-18-6-7-19-20(13-18)29-23(28-19)17-5-8-21(27-14-17)30-9-11-31(12-10-30)24(33)22(32)15-1-3-16(4-2-15)25(34)35/h1-8,13-14H,9-12H2,(H,28,29)(H,34,35)
InChIKeyVALMNDKBLMLFPG-UHFFFAOYSA-N
XLogP3.51
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 56960522
1'-(5-(5-chloro-1H-benzo[d]imidazol-2-yl)pyridin-2-yl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 56603411
2-[4-[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71110267
4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid
CID 71730102
4-[4-[[(7-Chloro-2-ethylimidazo[1,2-a]pyridine-3-carbonyl)amino]methyl]phenyl]benzoic acid
CID 90683059
2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603343
US10087188, Example 26
CID 121455605
2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
CID 155556175
2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 67044577
2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 67045405
US9650358, Example 320
CID 90413037
US10189819, Example 33
CID 121399181

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid?
The IUPAC name of 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid (CID 56960909) is 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid is O=C(O)c1ccc(C(=O)C(=O)N2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)cc1.
What is the InChIKey of 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid?
The InChIKey is VALMNDKBLMLFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O4/c26-18-6-7-19-20(13-18)29-23(28-19)17-5-8-21(27-14-17)30-9-11-31(12-10-30)24(33)22(32)15-1-3-16(4-2-15)25(34)35/h1-8,13-14H,9-12H2,(H,28,29)(H,34,35).
What are the key properties of 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid?
4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid has a molecular weight of 489.92 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoic acid is sourced from PubChem (CID 56960909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).