N-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

C25H33FN8O — CID 166050674

IUPACN-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCN1CCN(c2ccc3nnc(CCC(=O)N[C@@H]4CCN(Cc5ccccc5)C[C@@H]4F)n3n2)CC1
InChIInChI=1S/C25H33FN8O/c1-31-13-15-33(16-14-31)24-8-7-22-28-29-23(34(22)30-24)9-10-25(35)27-21-11-12-32(18-20(21)26)17-19-5-3-2-4-6-19/h2-8,20-21H,9-18H2,1H3,(H,27,35)/t20-,21+/m0/s1
InChIKeyMNRWIYLNJVGFBC-LEWJYISDSA-N
MW480.59 g/mol
LogP1.54
Rot. Bonds7

About N-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

N-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 166050674) has the molecular formula C25H33FN8O and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
PubChem CID166050674
Molecular FormulaC25H33FN8O
Molecular Weight480.59 g/mol
Exact Mass480.28
IUPAC NameN-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCN1CCN(c2ccc3nnc(CCC(=O)N[C@@H]4CCN(Cc5ccccc5)C[C@@H]4F)n3n2)CC1
InChIInChI=1S/C25H33FN8O/c1-31-13-15-33(16-14-31)24-8-7-22-28-29-23(34(22)30-24)9-10-25(35)27-21-11-12-32(18-20(21)26)17-19-5-3-2-4-6-19/h2-8,20-21H,9-18H2,1H3,(H,27,35)/t20-,21+/m0/s1
InChIKeyMNRWIYLNJVGFBC-LEWJYISDSA-N
XLogP1.54
TPSA81.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide with MolForge

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Related Compounds

N-[(3R,4S)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 166050684
tert-butyl 3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]piperidine-1-carboxylate
CID 166050686
N-(1-benzylpiperidin-4-yl)-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 20904134
N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 46344919
3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 126457851
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903738
N-(furan-2-ylmethyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903859
N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903861
N-(3-methoxypropyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903896
3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 20903864
ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate
CID 155778760
methyl 4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate
CID 20903900

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 166050674) is N-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is CN1CCN(c2ccc3nnc(CCC(=O)N[C@@H]4CCN(Cc5ccccc5)C[C@@H]4F)n3n2)CC1.
What is the InChIKey of N-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The InChIKey is MNRWIYLNJVGFBC-LEWJYISDSA-N. The full InChI is InChI=1S/C25H33FN8O/c1-31-13-15-33(16-14-31)24-8-7-22-28-29-23(34(22)30-24)9-10-25(35)27-21-11-12-32(18-20(21)26)17-19-5-3-2-4-6-19/h2-8,20-21H,9-18H2,1H3,(H,27,35)/t20-,21+/m0/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
N-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 480.59 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-3-fluoropiperidin-4-yl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 166050674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).