methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate

C22H24FN5O3 — CID 135217273

IUPACmethyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1F
InChIInChI=1S/C22H24FN5O3/c1-12-9-19(27-8-7-16(11-27)25-14(3)29)21-24-13(2)20(28(21)26-12)15-5-6-17(18(23)10-15)22(30)31-4/h5-6,9-10,16H,7-8,11H2,1-4H3,(H,25,29)/t16-/m1/s1
InChIKeyKCNZEWYZGFASPE-MRXNPFEDSA-N
MW425.46 g/mol
LogP2.65
Rot. Bonds4

About methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate

methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate (PubChem CID 135217273) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate
PubChem CID135217273
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Namemethyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1F
InChIInChI=1S/C22H24FN5O3/c1-12-9-19(27-8-7-16(11-27)25-14(3)29)21-24-13(2)20(28(21)26-12)15-5-6-17(18(23)10-15)22(30)31-4/h5-6,9-10,16H,7-8,11H2,1-4H3,(H,25,29)/t16-/m1/s1
InChIKeyKCNZEWYZGFASPE-MRXNPFEDSA-N
XLogP2.65
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate with MolForge

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Related Compounds

2-(4-((2-Ethyl-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)methyl)phenyl)-5-(piperidin-4-yl)-1,3,4-oxadiazole
CID 68379135
Ethyl 4-{3-[6-(pyrrolidin-1-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanamido}benzoate
CID 20903786
4-((4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(((2S,4R)-4-fluoropyrrolidin-2-yl)methyl)benzamido)methyl)benzoic acid
CID 53323485
methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate
CID 90654773
Methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 91800785
2-[4-[(2-Ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-5-piperazin-1-yl-1,3,4-oxadiazole
CID 145977076
5-[2-fluoro-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 164615545
Ethyl 4-{3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-A]pyrimidin-6-YL]propanamido}benzoate
CID 16008375
Methyl 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525521
Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525614
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-(hydroxymethyl)benzamide
CID 118537126

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate (CID 135217273) is methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1F.
What is the InChIKey of methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate?
The InChIKey is KCNZEWYZGFASPE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-12-9-19(27-8-7-16(11-27)25-14(3)29)21-24-13(2)20(28(21)26-12)15-5-6-17(18(23)10-15)22(30)31-4/h5-6,9-10,16H,7-8,11H2,1-4H3,(H,25,29)/t16-/m1/s1.
What are the key properties of methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate?
methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate has a molecular weight of 425.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzoate is sourced from PubChem (CID 135217273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).