4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide

C17H17FN6O — CID 134801995

IUPAC4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
SMILESCc1nnc2ccc(N3CCC(NC(=O)c4ccc(F)cc4)C3)nn12
InChIInChI=1S/C17H17FN6O/c1-11-20-21-15-6-7-16(22-24(11)15)23-9-8-14(10-23)19-17(25)12-2-4-13(18)5-3-12/h2-7,14H,8-10H2,1H3,(H,19,25)
InChIKeyXUJOATNMAPGEDJ-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.58
Rot. Bonds3

About 4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide

4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide (PubChem CID 134801995) has the molecular formula C17H17FN6O and a molecular weight of 340.36 g/mol. Its IUPAC name is 4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
PubChem CID134801995
Molecular FormulaC17H17FN6O
Molecular Weight340.36 g/mol
Exact Mass340.14
IUPAC Name4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
SMILESCc1nnc2ccc(N3CCC(NC(=O)c4ccc(F)cc4)C3)nn12
InChIInChI=1S/C17H17FN6O/c1-11-20-21-15-6-7-16(22-24(11)15)23-9-8-14(10-23)19-17(25)12-2-4-13(18)5-3-12/h2-7,14H,8-10H2,1H3,(H,19,25)
InChIKeyXUJOATNMAPGEDJ-UHFFFAOYSA-N
XLogP1.58
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]benzamide
CID 134801544
1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-phenylurea
CID 134803797
fluorobenzene;4-hydroxy-N-[(3S)-1-imidazo[1,2-b]pyridazin-6-ylpyrrolidin-3-yl]benzamide
CID 144738246
(4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801416
4-methyl-N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]benzamide
CID 134803479
N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]-1-benzofuran-2-carboxamide
CID 127447427
4-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47368477
N-(1-chloropiperidin-4-yl)-4-fluorobenzamide
CID 89224691
N-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]benzamide
CID 171714416
N-cyclooctyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42653402
(3R)-N-cyclooctyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39310132
ethane;fluorobenzene;N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 144738685

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide (CID 134801995) is 4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide is Cc1nnc2ccc(N3CCC(NC(=O)c4ccc(F)cc4)C3)nn12.
What is the InChIKey of 4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is XUJOATNMAPGEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O/c1-11-20-21-15-6-7-16(22-24(11)15)23-9-8-14(10-23)19-17(25)12-2-4-13(18)5-3-12/h2-7,14H,8-10H2,1H3,(H,19,25).
What are the key properties of 4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide?
4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 340.36 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 134801995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).