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

C25H23FN8O2 — CID 69414856

IUPACtert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C25H23FN8O2/c1-25(2,3)36-24(35)32(4)22-13-17(11-12-27-22)19-14-33(21-10-9-20-29-28-15-34(20)30-21)31-23(19)16-5-7-18(26)8-6-16/h5-15H,1-4H3
InChIKeyIONWKOYAPGNSDU-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.55
Rot. Bonds4

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-methylcarbamate

tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-methylcarbamate (PubChem CID 69414856) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 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-methylcarbamate.

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-methylcarbamate
PubChem CID69414856
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
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-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C25H23FN8O2/c1-25(2,3)36-24(35)32(4)22-13-17(11-12-27-22)19-14-33(21-10-9-20-29-28-15-34(20)30-21)31-23(19)16-5-7-18(26)8-6-16/h5-15H,1-4H3
InChIKeyIONWKOYAPGNSDU-UHFFFAOYSA-N
XLogP4.55
TPSA103.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-methylcarbamate?
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-methylcarbamate (CID 69414856) 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-methylcarbamate.
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-methylcarbamate?
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-methylcarbamate is CN(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-methylcarbamate?
The InChIKey is IONWKOYAPGNSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-25(2,3)36-24(35)32(4)22-13-17(11-12-27-22)19-14-33(21-10-9-20-29-28-15-34(20)30-21)31-23(19)16-5-7-18(26)8-6-16/h5-15H,1-4H3.
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-methylcarbamate?
tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-methylcarbamate has a molecular weight of 486.51 g/mol, XLogP of 4.55, 4 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-methylcarbamate is sourced from PubChem (CID 69414856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).