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

C23H18ClF2N5O2 — CID 56951456

IUPAC3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3Cl)n2n(C)c1=O
InChIInChI=1S/C23H18ClF2N5O2/c1-11-14(8-12(9-18(11)26)22(32)27-13-6-7-13)15-10-19-28-29-21(31(19)30(2)23(15)33)20-16(24)4-3-5-17(20)25/h3-5,8-10,13H,6-7H2,1-2H3,(H,27,32)
InChIKeyNKSUTIFGDVDLOA-UHFFFAOYSA-N
MW469.88 g/mol
LogP3.89
Rot. Bonds4

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

3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide (PubChem CID 56951456) has the molecular formula C23H18ClF2N5O2 and a molecular weight of 469.88 g/mol. Its IUPAC name is 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
PubChem CID56951456
Molecular FormulaC23H18ClF2N5O2
Molecular Weight469.88 g/mol
Exact Mass469.11
IUPAC Name3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3Cl)n2n(C)c1=O
InChIInChI=1S/C23H18ClF2N5O2/c1-11-14(8-12(9-18(11)26)22(32)27-13-6-7-13)15-10-19-28-29-21(31(19)30(2)23(15)33)20-16(24)4-3-5-17(20)25/h3-5,8-10,13H,6-7H2,1-2H3,(H,27,32)
InChIKeyNKSUTIFGDVDLOA-UHFFFAOYSA-N
XLogP3.89
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide (CID 56951456) is 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3Cl)n2n(C)c1=O.
What is the InChIKey of 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The InChIKey is NKSUTIFGDVDLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O2/c1-11-14(8-12(9-18(11)26)22(32)27-13-6-7-13)15-10-19-28-29-21(31(19)30(2)23(15)33)20-16(24)4-3-5-17(20)25/h3-5,8-10,13H,6-7H2,1-2H3,(H,27,32).
What are the key properties of 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide has a molecular weight of 469.88 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 56951456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).