N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide

C20H22F2N6O — CID 134161488

IUPACN-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1F)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1
InChIInChI=1S/C20H22F2N6O/c1-20(2,3)19-24-23-16-7-8-17(25-28(16)19)27-10-13(11-27)26(4)18(29)14-6-5-12(21)9-15(14)22/h5-9,13H,10-11H2,1-4H3
InChIKeyUPTYGCUAWKWOTB-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.66
Rot. Bonds3

About N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide

N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide (PubChem CID 134161488) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide
PubChem CID134161488
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC NameN-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1F)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1
InChIInChI=1S/C20H22F2N6O/c1-20(2,3)19-24-23-16-7-8-17(25-28(16)19)27-10-13(11-27)26(4)18(29)14-6-5-12(21)9-15(14)22/h5-9,13H,10-11H2,1-4H3
InChIKeyUPTYGCUAWKWOTB-UHFFFAOYSA-N
XLogP2.66
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide?
The IUPAC name of N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide (CID 134161488) is N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide.
What is the SMILES notation for N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide?
The canonical SMILES for N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)cc1F)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1.
What is the InChIKey of N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide?
The InChIKey is UPTYGCUAWKWOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O/c1-20(2,3)19-24-23-16-7-8-17(25-28(16)19)27-10-13(11-27)26(4)18(29)14-6-5-12(21)9-15(14)22/h5-9,13H,10-11H2,1-4H3.
What are the key properties of N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide?
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide has a molecular weight of 400.43 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide is sourced from PubChem (CID 134161488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).