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

C24H21FN8O2 — CID 69413852

IUPACtert-butyl N-[4-[3-(3-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2cccc(F)c2)ccn1
InChIInChI=1S/C24H21FN8O2/c1-24(2,3)35-23(34)28-19-12-15(9-10-26-19)18-13-32(21-8-7-20-29-27-14-33(20)30-21)31-22(18)16-5-4-6-17(25)11-16/h4-14H,1-3H3,(H,26,28,34)
InChIKeyZDWLHRYPWRUIHT-UHFFFAOYSA-N
MW472.48 g/mol
LogP4.53
Rot. Bonds4

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

tert-butyl N-[4-[3-(3-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate (PubChem CID 69413852) has the molecular formula C24H21FN8O2 and a molecular weight of 472.48 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(3-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(3-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate
PubChem CID69413852
Molecular FormulaC24H21FN8O2
Molecular Weight472.48 g/mol
Exact Mass472.18
IUPAC Nametert-butyl N-[4-[3-(3-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2cccc(F)c2)ccn1
InChIInChI=1S/C24H21FN8O2/c1-24(2,3)35-23(34)28-19-12-15(9-10-26-19)18-13-32(21-8-7-20-29-27-14-33(20)30-21)31-22(18)16-5-4-6-17(25)11-16/h4-14H,1-3H3,(H,26,28,34)
InChIKeyZDWLHRYPWRUIHT-UHFFFAOYSA-N
XLogP4.53
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(3-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(3-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate (CID 69413852) is tert-butyl N-[4-[3-(3-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(3-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(3-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2cccc(F)c2)ccn1.
What is the InChIKey of tert-butyl N-[4-[3-(3-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The InChIKey is ZDWLHRYPWRUIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O2/c1-24(2,3)35-23(34)28-19-12-15(9-10-26-19)18-13-32(21-8-7-20-29-27-14-33(20)30-21)31-22(18)16-5-4-6-17(25)11-16/h4-14H,1-3H3,(H,26,28,34).
What are the key properties of tert-butyl N-[4-[3-(3-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[3-(3-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate has a molecular weight of 472.48 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(3-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 69413852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).