N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

C15H12F3N5O2 — CID 149355850

IUPACN-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESC[C@H](NC(=O)Cn1nc2cc(F)cnn2c1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H12F3N5O2/c1-8(9-2-3-11(17)12(18)4-9)20-14(24)7-22-15(25)23-13(21-22)5-10(16)6-19-23/h2-6,8H,7H2,1H3,(H,20,24)/t8-/m0/s1
InChIKeyYGXXMUWFHJLWHO-QMMMGPOBSA-N
MW351.29 g/mol
LogP1.19
Rot. Bonds4

About N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (PubChem CID 149355850) has the molecular formula C15H12F3N5O2 and a molecular weight of 351.29 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
PubChem CID149355850
Molecular FormulaC15H12F3N5O2
Molecular Weight351.29 g/mol
Exact Mass351.09
IUPAC NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESC[C@H](NC(=O)Cn1nc2cc(F)cnn2c1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H12F3N5O2/c1-8(9-2-3-11(17)12(18)4-9)20-14(24)7-22-15(25)23-13(21-22)5-10(16)6-19-23/h2-6,8H,7H2,1H3,(H,20,24)/t8-/m0/s1
InChIKeyYGXXMUWFHJLWHO-QMMMGPOBSA-N
XLogP1.19
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 25367904
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 156528178
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 78778452
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide
CID 156798002
2-(tert-butylamino)-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 47839633
N-[1-(3,4-difluorophenyl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 51150839
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylacetamide
CID 112764194
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylsulfanylacetamide
CID 51150831
N-[1-(3,4-difluorophenyl)ethyl]-2-(3,4-dimethylphenyl)acetamide
CID 18084334
2-(4-cyclopropyl-5-oxotetrazol-1-yl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]acetamide
CID 156527948
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2585112

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (CID 149355850) is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is C[C@H](NC(=O)Cn1nc2cc(F)cnn2c1=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The InChIKey is YGXXMUWFHJLWHO-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12F3N5O2/c1-8(9-2-3-11(17)12(18)4-9)20-14(24)7-22-15(25)23-13(21-22)5-10(16)6-19-23/h2-6,8H,7H2,1H3,(H,20,24)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide has a molecular weight of 351.29 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is sourced from PubChem (CID 149355850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).