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

C23H35FN8O3 — CID 166050686

IUPACtert-butyl 3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]piperidine-1-carboxylate
SMILESCN1CCN(c2ccc3nnc(CCC(=O)NC4CCN(C(=O)OC(C)(C)C)CC4F)n3n2)CC1
InChIInChI=1S/C23H35FN8O3/c1-23(2,3)35-22(34)31-10-9-17(16(24)15-31)25-21(33)8-7-19-27-26-18-5-6-20(28-32(18)19)30-13-11-29(4)12-14-30/h5-6,16-17H,7-15H2,1-4H3,(H,25,33)
InChIKeyAWOWYZADKGQGOW-UHFFFAOYSA-N
MW490.58 g/mol
LogP1.27
Rot. Bonds5

About 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

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 (PubChem CID 166050686) has the molecular formula C23H35FN8O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]piperidine-1-carboxylate
PubChem CID166050686
Molecular FormulaC23H35FN8O3
Molecular Weight490.58 g/mol
Exact Mass490.28
IUPAC Nametert-butyl 3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]piperidine-1-carboxylate
SMILESCN1CCN(c2ccc3nnc(CCC(=O)NC4CCN(C(=O)OC(C)(C)C)CC4F)n3n2)CC1
InChIInChI=1S/C23H35FN8O3/c1-23(2,3)35-22(34)31-10-9-17(16(24)15-31)25-21(33)8-7-19-27-26-18-5-6-20(28-32(18)19)30-13-11-29(4)12-14-30/h5-6,16-17H,7-15H2,1-4H3,(H,25,33)
InChIKeyAWOWYZADKGQGOW-UHFFFAOYSA-N
XLogP1.27
TPSA108.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
N-(4-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903850
N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 46344919
N-(furan-2-ylmethyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903859
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866
tert-butyl (3S)-3-fluoro-4-(2-methylhydrazinyl)piperidine-1-carboxylate
CID 170194480
tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
CID 167457024
tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077993
N-(4-fluorophenyl)-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 20904098
3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 20903740
ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate
CID 20903808

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc3nnc(CCC(=O)NC4CCN(C(=O)OC(C)(C)C)CC4F)n3n2)CC1.
What is the InChIKey of 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?
The InChIKey is AWOWYZADKGQGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN8O3/c1-23(2,3)35-22(34)31-10-9-17(16(24)15-31)25-21(33)8-7-19-27-26-18-5-6-20(28-32(18)19)30-13-11-29(4)12-14-30/h5-6,16-17H,7-15H2,1-4H3,(H,25,33).
What are the key properties of 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?
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 has a molecular weight of 490.58 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166050686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).