tert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate

C39H36FN7O2 — CID 59406956

IUPACtert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3nc(-c4ccc(F)cc4)c(-c4ccnc(N=C(c5ccccc5)c5ccccc5)c4)n3n2)CC1
InChIInChI=1S/C39H36FN7O2/c1-39(2,3)49-38(48)46-24-22-45(23-25-46)34-19-18-33-43-36(29-14-16-31(40)17-15-29)37(47(33)44-34)30-20-21-41-32(26-30)42-35(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-21,26H,22-25H2,1-3H3
InChIKeyIAAUPDFMFLJCKN-UHFFFAOYSA-N
MW653.76 g/mol
LogP7.82
Rot. Bonds6

About tert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate (PubChem CID 59406956) has the molecular formula C39H36FN7O2 and a molecular weight of 653.76 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
PubChem CID59406956
Molecular FormulaC39H36FN7O2
Molecular Weight653.76 g/mol
Exact Mass653.29
IUPAC Nametert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3nc(-c4ccc(F)cc4)c(-c4ccnc(N=C(c5ccccc5)c5ccccc5)c4)n3n2)CC1
InChIInChI=1S/C39H36FN7O2/c1-39(2,3)49-38(48)46-24-22-45(23-25-46)34-19-18-33-43-36(29-14-16-31(40)17-15-29)37(47(33)44-34)30-20-21-41-32(26-30)42-35(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-21,26H,22-25H2,1-3H3
InChIKeyIAAUPDFMFLJCKN-UHFFFAOYSA-N
XLogP7.82
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate (CID 59406956) is tert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3nc(-c4ccc(F)cc4)c(-c4ccnc(N=C(c5ccccc5)c5ccccc5)c4)n3n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate?
The InChIKey is IAAUPDFMFLJCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36FN7O2/c1-39(2,3)49-38(48)46-24-22-45(23-25-46)34-19-18-33-43-36(29-14-16-31(40)17-15-29)37(47(33)44-34)30-20-21-41-32(26-30)42-35(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-21,26H,22-25H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate has a molecular weight of 653.76 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-(benzhydrylideneamino)-4-pyridinyl]-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59406956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).