N-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide

C24H19FN6O3 — CID 25065542

IUPACN-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5ccc(NC(C)=O)c(F)c5)nn34)ccnc2c1
InChIInChI=1S/C24H19FN6O3/c1-14(32)27-20-6-3-15(11-18(20)25)19-7-8-23-28-29-24(31(23)30-19)13-34-22-9-10-26-21-12-16(33-2)4-5-17(21)22/h3-12H,13H2,1-2H3,(H,27,32)
InChIKeyWVWBBJHCVGVRRF-UHFFFAOYSA-N
MW458.45 g/mol
LogP4.02
Rot. Bonds6

About N-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide

N-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide (PubChem CID 25065542) has the molecular formula C24H19FN6O3 and a molecular weight of 458.45 g/mol. Its IUPAC name is N-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide
PubChem CID25065542
Molecular FormulaC24H19FN6O3
Molecular Weight458.45 g/mol
Exact Mass458.15
IUPAC NameN-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5ccc(NC(C)=O)c(F)c5)nn34)ccnc2c1
InChIInChI=1S/C24H19FN6O3/c1-14(32)27-20-6-3-15(11-18(20)25)19-7-8-23-28-29-24(31(23)30-19)13-34-22-9-10-26-21-12-16(33-2)4-5-17(21)22/h3-12H,13H2,1-2H3,(H,27,32)
InChIKeyWVWBBJHCVGVRRF-UHFFFAOYSA-N
XLogP4.02
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide?
The IUPAC name of N-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide (CID 25065542) is N-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide is COc1ccc2c(OCc3nnc4ccc(-c5ccc(NC(C)=O)c(F)c5)nn34)ccnc2c1.
What is the InChIKey of N-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide?
The InChIKey is WVWBBJHCVGVRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O3/c1-14(32)27-20-6-3-15(11-18(20)25)19-7-8-23-28-29-24(31(23)30-19)13-34-22-9-10-26-21-12-16(33-2)4-5-17(21)22/h3-12H,13H2,1-2H3,(H,27,32).
What are the key properties of N-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide?
N-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide has a molecular weight of 458.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide is sourced from PubChem (CID 25065542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).