N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide

C22H22N6O3 — CID 162265809

IUPACN-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIInChI=1S/C22H22N6O3/c1-23-21(29)15-5-3-4-14(8-15)19-11-24-20-9-18(16-10-25-27(2)12-16)22(26-28(19)20)31-17-6-7-30-13-17/h3-5,8-12,17H,6-7,13H2,1-2H3,(H,23,29)/t17-/m0/s1
InChIKeyZZWQREKFRLSPQU-KRWDZBQOSA-N
MW418.46 g/mol
LogP2.32
Rot. Bonds5

About N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide

N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 162265809) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID162265809
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC NameN-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIInChI=1S/C22H22N6O3/c1-23-21(29)15-5-3-4-14(8-15)19-11-24-20-9-18(16-10-25-27(2)12-16)22(26-28(19)20)31-17-6-7-30-13-17/h3-5,8-12,17H,6-7,13H2,1-2H3,(H,23,29)/t17-/m0/s1
InChIKeyZZWQREKFRLSPQU-KRWDZBQOSA-N
XLogP2.32
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide (CID 162265809) is N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide is CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1.
What is the InChIKey of N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is ZZWQREKFRLSPQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-23-21(29)15-5-3-4-14(8-15)19-11-24-20-9-18(16-10-25-27(2)12-16)22(26-28(19)20)31-17-6-7-30-13-17/h3-5,8-12,17H,6-7,13H2,1-2H3,(H,23,29)/t17-/m0/s1.
What are the key properties of N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide?
N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 418.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 162265809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).