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

C24H20F3N5O2 — CID 57403132

IUPACN-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide
SMILESCCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(F)cccc3F)n21
InChIInChI=1S/C24H20F3N5O2/c1-3-31-24(34)16(15-9-13(10-19(27)12(15)2)23(33)28-14-7-8-14)11-20-29-30-22(32(20)31)21-17(25)5-4-6-18(21)26/h4-6,9-11,14H,3,7-8H2,1-2H3,(H,28,33)
InChIKeyCQUGPTMVRUCNHK-UHFFFAOYSA-N
MW467.45 g/mol
LogP3.86
Rot. Bonds5

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

N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide (PubChem CID 57403132) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide
PubChem CID57403132
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC NameN-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide
SMILESCCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(F)cccc3F)n21
InChIInChI=1S/C24H20F3N5O2/c1-3-31-24(34)16(15-9-13(10-19(27)12(15)2)23(33)28-14-7-8-14)11-20-29-30-22(32(20)31)21-17(25)5-4-6-18(21)26/h4-6,9-11,14H,3,7-8H2,1-2H3,(H,28,33)
InChIKeyCQUGPTMVRUCNHK-UHFFFAOYSA-N
XLogP3.86
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 53.86
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-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide (CID 57403132) is N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide is CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(F)cccc3F)n21.
What is the InChIKey of N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide?
The InChIKey is CQUGPTMVRUCNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-3-31-24(34)16(15-9-13(10-19(27)12(15)2)23(33)28-14-7-8-14)11-20-29-30-22(32(20)31)21-17(25)5-4-6-18(21)26/h4-6,9-11,14H,3,7-8H2,1-2H3,(H,28,33).
What are the key properties of N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide?
N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide has a molecular weight of 467.45 g/mol, XLogP of 3.86, 5 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-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 57403132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).