5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C28H25ClF3N5O5 — CID 146060843

About 5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060843) has the molecular formula C28H25ClF3N5O5 and a molecular weight of 603.99 g/mol. Its IUPAC name is 5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060843
• Molecular Formula: C28H25ClF3N5O5
• Molecular Weight: 603.99 g/mol
• Exact Mass: 603.15
• IUPAC Name: 5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc2cccnc2n1C1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H24ClN5O3.C2HF3O2/c1-16-29-22-7-4-12-28-24(22)32(16)18-10-13-31(14-11-18)23-9-8-17(15-20(23)26(34)35)30-25(33)19-5-2-3-6-21(19)27;3-2(4,5)1(6)7/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,30,33)(H,34,35);(H,6,7)
• InChIKey: KKAHRBFWSUVZBY-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 137.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.99
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060843) is 5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1nc2cccnc2n1C1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2C(=O)O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KKAHRBFWSUVZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3.C2HF3O2/c1-16-29-22-7-4-12-28-24(22)32(16)18-10-13-31(14-11-18)23-9-8-17(15-20(23)26(34)35)30-25(33)19-5-2-3-6-21(19)27;3-2(4,5)1(6)7/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,30,33)(H,34,35);(H,6,7).

What are the key properties of 5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 603.99 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).