methyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate

C21H25FN6O3 — CID 20957321

IUPACmethyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CCc1nnc2ccc(NCc3ccc(F)cc3)nn12)C(C)C
InChIInChI=1S/C21H25FN6O3/c1-13(2)20(21(30)31-3)24-19(29)11-10-18-26-25-17-9-8-16(27-28(17)18)23-12-14-4-6-15(22)7-5-14/h4-9,13,20H,10-12H2,1-3H3,(H,23,27)(H,24,29)
InChIKeyRYBMCZNMISAWPI-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.12
Rot. Bonds9

About methyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate

methyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate (PubChem CID 20957321) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is methyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate
PubChem CID20957321
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Namemethyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CCc1nnc2ccc(NCc3ccc(F)cc3)nn12)C(C)C
InChIInChI=1S/C21H25FN6O3/c1-13(2)20(21(30)31-3)24-19(29)11-10-18-26-25-17-9-8-16(27-28(17)18)23-12-14-4-6-15(22)7-5-14/h4-9,13,20H,10-12H2,1-3H3,(H,23,27)(H,24,29)
InChIKeyRYBMCZNMISAWPI-UHFFFAOYSA-N
XLogP2.12
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide
CID 20957283
N-[2-(diethylamino)ethyl]-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20957278
methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate
CID 20957511
N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20957288
3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide
CID 20957358
3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 20956928
3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 20957372
3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide
CID 20957347
4-fluoro-N-[2-[6-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957903
3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957622
3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20957119
3-fluoro-N-[2-[6-[(4-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957646

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate (CID 20957321) is methyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate is COC(=O)C(NC(=O)CCc1nnc2ccc(NCc3ccc(F)cc3)nn12)C(C)C.
What is the InChIKey of methyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate?
The InChIKey is RYBMCZNMISAWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-13(2)20(21(30)31-3)24-19(29)11-10-18-26-25-17-9-8-16(27-28(17)18)23-12-14-4-6-15(22)7-5-14/h4-9,13,20H,10-12H2,1-3H3,(H,23,27)(H,24,29).
What are the key properties of methyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate?
methyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate has a molecular weight of 428.47 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate is sourced from PubChem (CID 20957321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).