4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C23H18ClF3N6O3 — CID 169328057

About 4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328057) has the molecular formula C23H18ClF3N6O3 and a molecular weight of 518.88 g/mol. Its IUPAC name is 4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

• Compound Name: 4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
• PubChem CID: 169328057
• Molecular Formula: C23H18ClF3N6O3
• Molecular Weight: 518.88 g/mol
• Exact Mass: 518.11
• IUPAC Name: 4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
• SMILES: Nc1c2c(cc(=O)n1-c1ccc(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc1)C(=O)NC2=O
• InChI: InChI=1S/C23H18ClF3N6O3/c24-16-9-12(23(25,26)27)11-29-20(16)32-7-5-31(6-8-32)13-1-3-14(4-2-13)33-17(34)10-15-18(19(33)28)22(36)30-21(15)35/h1-4,9-11H,5-8,28H2,(H,30,35,36)
• InChIKey: JHUOIYQPJAAPDK-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 113.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.88
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?

The IUPAC name of 4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328057) is 4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

What is the SMILES notation for 4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?

The canonical SMILES for 4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc1)C(=O)NC2=O.

What is the InChIKey of 4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?

The InChIKey is JHUOIYQPJAAPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N6O3/c24-16-9-12(23(25,26)27)11-29-20(16)32-7-5-31(6-8-32)13-1-3-14(4-2-13)33-17(34)10-15-18(19(33)28)22(36)30-21(15)35/h1-4,9-11H,5-8,28H2,(H,30,35,36).

What are the key properties of 4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?

4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 518.88 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).