tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate

C27H27FN8O2 — CID 69413795

IUPACtert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)OC(C)(C)C)c1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C27H27FN8O2/c1-17(2)36(26(37)38-27(3,4)5)24-14-19(12-13-29-24)21-15-34(23-11-10-22-31-30-16-35(22)32-23)33-25(21)18-6-8-20(28)9-7-18/h6-17H,1-5H3
InChIKeyORPHJZDWXSOUCE-UHFFFAOYSA-N
MW514.57 g/mol
LogP5.33
Rot. Bonds5

About tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate

tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate (PubChem CID 69413795) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate
PubChem CID69413795
Molecular FormulaC27H27FN8O2
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Nametert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)OC(C)(C)C)c1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C27H27FN8O2/c1-17(2)36(26(37)38-27(3,4)5)24-14-19(12-13-29-24)21-15-34(23-11-10-22-31-30-16-35(22)32-23)33-25(21)18-6-8-20(28)9-7-18/h6-17H,1-5H3
InChIKeyORPHJZDWXSOUCE-UHFFFAOYSA-N
XLogP5.33
TPSA103.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate (CID 69413795) is tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate is CC(C)N(C(=O)OC(C)(C)C)c1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1.
What is the InChIKey of tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate?
The InChIKey is ORPHJZDWXSOUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O2/c1-17(2)36(26(37)38-27(3,4)5)24-14-19(12-13-29-24)21-15-34(23-11-10-22-31-30-16-35(22)32-23)33-25(21)18-6-8-20(28)9-7-18/h6-17H,1-5H3.
What are the key properties of tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate?
tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate has a molecular weight of 514.57 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 69413795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).