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

C23H19F2N5O2 — CID 57394395

IUPACN-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3F)n2n(C)c1=O
InChIInChI=1S/C23H19F2N5O2/c1-12-6-7-13(22(31)26-14-8-9-14)10-15(12)16-11-19-27-28-21(30(19)29(2)23(16)32)20-17(24)4-3-5-18(20)25/h3-7,10-11,14H,8-9H2,1-2H3,(H,26,31)
InChIKeyBWEZDKUJAAXSDM-UHFFFAOYSA-N
MW435.43 g/mol
LogP3.24
Rot. Bonds4

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

N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide (PubChem CID 57394395) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide
PubChem CID57394395
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC NameN-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3F)n2n(C)c1=O
InChIInChI=1S/C23H19F2N5O2/c1-12-6-7-13(22(31)26-14-8-9-14)10-15(12)16-11-19-27-28-21(30(19)29(2)23(16)32)20-17(24)4-3-5-18(20)25/h3-7,10-11,14H,8-9H2,1-2H3,(H,26,31)
InChIKeyBWEZDKUJAAXSDM-UHFFFAOYSA-N
XLogP3.24
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.24
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-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide (CID 57394395) is N-cyclopropyl-3-[3-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3F)n2n(C)c1=O.
What is the InChIKey of N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide?
The InChIKey is BWEZDKUJAAXSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c1-12-6-7-13(22(31)26-14-8-9-14)10-15(12)16-11-19-27-28-21(30(19)29(2)23(16)32)20-17(24)4-3-5-18(20)25/h3-7,10-11,14H,8-9H2,1-2H3,(H,26,31).
What are the key properties of N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide?
N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide has a molecular weight of 435.43 g/mol, XLogP of 3.24, 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-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide is sourced from PubChem (CID 57394395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).