N-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide

C24H22FN5O2 — CID 57394396

IUPACN-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(C)cccc3F)n2n(C)c1=O
InChIInChI=1S/C24H22FN5O2/c1-13-7-8-15(23(31)26-16-9-10-16)11-17(13)18-12-20-27-28-22(30(20)29(3)24(18)32)21-14(2)5-4-6-19(21)25/h4-8,11-12,16H,9-10H2,1-3H3,(H,26,31)
InChIKeyVZDQDZPUDMWPCP-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.41
Rot. Bonds4

About N-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide

N-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide (PubChem CID 57394396) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide
PubChem CID57394396
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC NameN-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(C)cccc3F)n2n(C)c1=O
InChIInChI=1S/C24H22FN5O2/c1-13-7-8-15(23(31)26-16-9-10-16)11-17(13)18-12-20-27-28-22(30(20)29(3)24(18)32)21-14(2)5-4-6-19(21)25/h4-8,11-12,16H,9-10H2,1-3H3,(H,26,31)
InChIKeyVZDQDZPUDMWPCP-UHFFFAOYSA-N
XLogP3.41
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide (CID 57394396) is N-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(C)cccc3F)n2n(C)c1=O.
What is the InChIKey of N-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide?
The InChIKey is VZDQDZPUDMWPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-13-7-8-15(23(31)26-16-9-10-16)11-17(13)18-12-20-27-28-22(30(20)29(3)24(18)32)21-14(2)5-4-6-19(21)25/h4-8,11-12,16H,9-10H2,1-3H3,(H,26,31).
What are the key properties of N-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide?
N-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide has a molecular weight of 431.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide is sourced from PubChem (CID 57394396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).