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

C26H25FN8O2 — CID 69415262

IUPACtert-butyl N-ethyl-N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C26H25FN8O2/c1-5-33(25(36)37-26(2,3)4)23-14-18(12-13-28-23)20-15-34(22-11-10-21-30-29-16-35(21)31-22)32-24(20)17-6-8-19(27)9-7-17/h6-16H,5H2,1-4H3
InChIKeyAKDLBYOXBKUBKS-UHFFFAOYSA-N
MW500.54 g/mol
LogP4.94
Rot. Bonds5

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

tert-butyl N-ethyl-N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate (PubChem CID 69415262) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate
PubChem CID69415262
Molecular FormulaC26H25FN8O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Nametert-butyl N-ethyl-N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C26H25FN8O2/c1-5-33(25(36)37-26(2,3)4)23-14-18(12-13-28-23)20-15-34(22-11-10-21-30-29-16-35(21)31-22)32-24(20)17-6-8-19(27)9-7-17/h6-16H,5H2,1-4H3
InChIKeyAKDLBYOXBKUBKS-UHFFFAOYSA-N
XLogP4.94
TPSA103.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[4-[3-(4-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-ethyl-N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate (CID 69415262) is tert-butyl N-ethyl-N-[4-[3-(4-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-ethyl-N-[4-[3-(4-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-ethyl-N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate is CCN(C(=O)OC(C)(C)C)c1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1.
What is the InChIKey of tert-butyl N-ethyl-N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The InChIKey is AKDLBYOXBKUBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-5-33(25(36)37-26(2,3)4)23-14-18(12-13-28-23)20-15-34(22-11-10-21-30-29-16-35(21)31-22)32-24(20)17-6-8-19(27)9-7-17/h6-16H,5H2,1-4H3.
What are the key properties of tert-butyl N-ethyl-N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate?
tert-butyl N-ethyl-N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate has a molecular weight of 500.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 69415262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).