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

C25H23FN8O2 — CID 69414741

IUPACtert-butyl N-[4-[3-(4-fluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCc1nnc2ccc(-n3cc(-c4ccnc(NC(=O)OC(C)(C)C)c4)c(-c4ccc(F)cc4)n3)nn12
InChIInChI=1S/C25H23FN8O2/c1-15-29-30-21-9-10-22(31-34(15)21)33-14-19(23(32-33)16-5-7-18(26)8-6-16)17-11-12-27-20(13-17)28-24(35)36-25(2,3)4/h5-14H,1-4H3,(H,27,28,35)
InChIKeyWIFFPSNJDMCGIK-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.83
Rot. Bonds4

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

tert-butyl N-[4-[3-(4-fluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate (PubChem CID 69414741) 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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(4-fluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate
PubChem CID69414741
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Nametert-butyl N-[4-[3-(4-fluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCc1nnc2ccc(-n3cc(-c4ccnc(NC(=O)OC(C)(C)C)c4)c(-c4ccc(F)cc4)n3)nn12
InChIInChI=1S/C25H23FN8O2/c1-15-29-30-21-9-10-22(31-34(15)21)33-14-19(23(32-33)16-5-7-18(26)8-6-16)17-11-12-27-20(13-17)28-24(35)36-25(2,3)4/h5-14H,1-4H3,(H,27,28,35)
InChIKeyWIFFPSNJDMCGIK-UHFFFAOYSA-N
XLogP4.83
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.83
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-(4-fluorophenyl)-1-(3-methyl-[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-(4-fluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate (CID 69414741) is tert-butyl N-[4-[3-(4-fluorophenyl)-1-(3-methyl-[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-(4-fluorophenyl)-1-(3-methyl-[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-(4-fluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate is Cc1nnc2ccc(-n3cc(-c4ccnc(NC(=O)OC(C)(C)C)c4)c(-c4ccc(F)cc4)n3)nn12.
What is the InChIKey of tert-butyl N-[4-[3-(4-fluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The InChIKey is WIFFPSNJDMCGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-15-29-30-21-9-10-22(31-34(15)21)33-14-19(23(32-33)16-5-7-18(26)8-6-16)17-11-12-27-20(13-17)28-24(35)36-25(2,3)4/h5-14H,1-4H3,(H,27,28,35).
What are the key properties of tert-butyl N-[4-[3-(4-fluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[3-(4-fluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate has a molecular weight of 486.51 g/mol, XLogP of 4.83, 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-(4-fluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 69414741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).