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

C25H23F2N5O2 — CID 57392650

IUPACN-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-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(C)cccc3F)n21
InChIInChI=1S/C25H23F2N5O2/c1-4-31-25(34)18(17-10-15(11-20(27)14(17)3)24(33)28-16-8-9-16)12-21-29-30-23(32(21)31)22-13(2)6-5-7-19(22)26/h5-7,10-12,16H,4,8-9H2,1-3H3,(H,28,33)
InChIKeyGSXROHBLSFIUMS-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.03
Rot. Bonds5

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

N-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide (PubChem CID 57392650) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide
PubChem CID57392650
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC NameN-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-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(C)cccc3F)n21
InChIInChI=1S/C25H23F2N5O2/c1-4-31-25(34)18(17-10-15(11-20(27)14(17)3)24(33)28-16-8-9-16)12-21-29-30-23(32(21)31)22-13(2)6-5-7-19(22)26/h5-7,10-12,16H,4,8-9H2,1-3H3,(H,28,33)
InChIKeyGSXROHBLSFIUMS-UHFFFAOYSA-N
XLogP4.03
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide (CID 57392650) is N-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-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-[5-ethyl-3-(2-fluoro-6-methylphenyl)-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-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(C)cccc3F)n21.
What is the InChIKey of N-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide?
The InChIKey is GSXROHBLSFIUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-4-31-25(34)18(17-10-15(11-20(27)14(17)3)24(33)28-16-8-9-16)12-21-29-30-23(32(21)31)22-13(2)6-5-7-19(22)26/h5-7,10-12,16H,4,8-9H2,1-3H3,(H,28,33).
What are the key properties of N-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide?
N-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide has a molecular weight of 463.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 57392650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).