4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide

C23H14F4N6O — CID 59320298

IUPAC4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3nnc(C(F)c4c(F)cc5ncccc5c4F)n3n2)cc1F
InChIInChI=1S/C23H14F4N6O/c1-28-23(34)12-5-4-11(9-14(12)24)16-6-7-18-30-31-22(33(18)32-16)21(27)19-15(25)10-17-13(20(19)26)3-2-8-29-17/h2-10,21H,1H3,(H,28,34)
InChIKeyWHRZERLWERMOPS-UHFFFAOYSA-N
MW466.40 g/mol
LogP4.18
Rot. Bonds4

About 4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide

4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide (PubChem CID 59320298) has the molecular formula C23H14F4N6O and a molecular weight of 466.40 g/mol. Its IUPAC name is 4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide
PubChem CID59320298
Molecular FormulaC23H14F4N6O
Molecular Weight466.40 g/mol
Exact Mass466.12
IUPAC Name4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3nnc(C(F)c4c(F)cc5ncccc5c4F)n3n2)cc1F
InChIInChI=1S/C23H14F4N6O/c1-28-23(34)12-5-4-11(9-14(12)24)16-6-7-18-30-31-22(33(18)32-16)21(27)19-15(25)10-17-13(20(19)26)3-2-8-29-17/h2-10,21H,1H3,(H,28,34)
InChIKeyWHRZERLWERMOPS-UHFFFAOYSA-N
XLogP4.18
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide (CID 59320298) is 4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc3nnc(C(F)c4c(F)cc5ncccc5c4F)n3n2)cc1F.
What is the InChIKey of 4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is WHRZERLWERMOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N6O/c1-28-23(34)12-5-4-11(9-14(12)24)16-6-7-18-30-31-22(33(18)32-16)21(27)19-15(25)10-17-13(20(19)26)3-2-8-29-17/h2-10,21H,1H3,(H,28,34).
What are the key properties of 4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?
4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 466.40 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 59320298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).