tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C31H29ClF3N7O3 — CID 162595888

About tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 162595888) has the molecular formula C31H29ClF3N7O3 and a molecular weight of 640.07 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 162595888
• Molecular Formula: C31H29ClF3N7O3
• Molecular Weight: 640.07 g/mol
• Exact Mass: 639.20
• IUPAC Name: tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)Nc3cc(C#Cc4cnc5ccc(Cl)nn45)ccn3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H29ClF3N7O3/c1-30(2,3)45-29(44)41-14-12-40(13-15-41)19-22-6-5-21(17-24(22)31(33,34)35)28(43)38-26-16-20(10-11-36-26)4-7-23-18-37-27-9-8-25(32)39-42(23)27/h5-6,8-11,16-18H,12-15,19H2,1-3H3,(H,36,38,43)
• InChIKey: QPHVBCYQHYBVFE-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.07
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 162595888) is tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)Nc3cc(C#Cc4cnc5ccc(Cl)nn45)ccn3)cc2C(F)(F)F)CC1.

What is the InChIKey of tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is QPHVBCYQHYBVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N7O3/c1-30(2,3)45-29(44)41-14-12-40(13-15-41)19-22-6-5-21(17-24(22)31(33,34)35)28(43)38-26-16-20(10-11-36-26)4-7-23-18-37-27-9-8-25(32)39-42(23)27/h5-6,8-11,16-18H,12-15,19H2,1-3H3,(H,36,38,43).

What are the key properties of tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 640.07 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 162595888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).