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

C26H26ClFN6O2 — CID 59406966

IUPACtert-butyl 4-[3-(2-chloro-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(Cl)c4)n3n2)CC1
InChIInChI=1S/C26H26ClFN6O2/c1-26(2,3)36-25(35)33-14-12-32(13-15-33)22-9-8-21-30-23(17-4-6-19(28)7-5-17)24(34(21)31-22)18-10-11-29-20(27)16-18/h4-11,16H,12-15H2,1-3H3
InChIKeyADXWAYARUYTOMP-UHFFFAOYSA-N
MW508.99 g/mol
LogP5.31
Rot. Bonds3

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

tert-butyl 4-[3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate (PubChem CID 59406966) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
PubChem CID59406966
Molecular FormulaC26H26ClFN6O2
Molecular Weight508.99 g/mol
Exact Mass508.18
IUPAC Nametert-butyl 4-[3-(2-chloro-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(Cl)c4)n3n2)CC1
InChIInChI=1S/C26H26ClFN6O2/c1-26(2,3)36-25(35)33-14-12-32(13-15-33)22-9-8-21-30-23(17-4-6-19(28)7-5-17)24(34(21)31-22)18-10-11-29-20(27)16-18/h4-11,16H,12-15H2,1-3H3
InChIKeyADXWAYARUYTOMP-UHFFFAOYSA-N
XLogP5.31
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.99
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate (CID 59406966) is tert-butyl 4-[3-(2-chloro-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-chloro-4-pyridinyl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2-chloro-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(Cl)c4)n3n2)CC1.
What is the InChIKey of tert-butyl 4-[3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate?
The InChIKey is ADXWAYARUYTOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c1-26(2,3)36-25(35)33-14-12-32(13-15-33)22-9-8-21-30-23(17-4-6-19(28)7-5-17)24(34(21)31-22)18-10-11-29-20(27)16-18/h4-11,16H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate has a molecular weight of 508.99 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59406966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).