tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate

C23H24ClF3N6O4 — CID 90188013

About tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 90188013) has the molecular formula C23H24ClF3N6O4 and a molecular weight of 540.93 g/mol. Its IUPAC name is tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
• PubChem CID: 90188013
• Molecular Formula: C23H24ClF3N6O4
• Molecular Weight: 540.93 g/mol
• Exact Mass: 540.15
• IUPAC Name: tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(Cl)cc4cn[nH]c(=O)c34)c(OC(F)(F)F)c2)CC1
• InChI: InChI=1S/C23H24ClF3N6O4/c1-22(2,3)37-21(35)33-8-6-32(7-9-33)14-4-5-15(16(11-14)36-23(25,26)27)29-19-18-13(10-17(24)30-19)12-28-31-20(18)34/h4-5,10-12H,6-9H2,1-3H3,(H,29,30)(H,31,34)
• InChIKey: LGCUWZNTNZNXBX-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.93
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate (CID 90188013) is tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(Cl)cc4cn[nH]c(=O)c34)c(OC(F)(F)F)c2)CC1.

What is the InChIKey of tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?

The InChIKey is LGCUWZNTNZNXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N6O4/c1-22(2,3)37-21(35)33-8-6-32(7-9-33)14-4-5-15(16(11-14)36-23(25,26)27)29-19-18-13(10-17(24)30-19)12-28-31-20(18)34/h4-5,10-12H,6-9H2,1-3H3,(H,29,30)(H,31,34).

What are the key properties of tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 540.93 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 90188013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).