3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide

C22H20F2N6O3 — CID 159928129

IUPAC3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCNC(=O)c1cc(F)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIInChI=1S/C22H20F2N6O3/c1-25-21(31)12-5-16(20(24)17(23)6-12)18-9-26-19-7-15(13-8-27-29(2)10-13)22(28-30(18)19)33-14-3-4-32-11-14/h5-10,14H,3-4,11H2,1-2H3,(H,25,31)/t14-/m0/s1
InChIKeyNZHANKJSPAJGFW-AWEZNQCLSA-N
MW454.44 g/mol
LogP2.60
Rot. Bonds5

About 3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide

3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 159928129) has the molecular formula C22H20F2N6O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is 3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID159928129
Molecular FormulaC22H20F2N6O3
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Name3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCNC(=O)c1cc(F)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIInChI=1S/C22H20F2N6O3/c1-25-21(31)12-5-16(20(24)17(23)6-12)18-9-26-19-7-15(13-8-27-29(2)10-13)22(28-30(18)19)33-14-3-4-32-11-14/h5-10,14H,3-4,11H2,1-2H3,(H,25,31)/t14-/m0/s1
InChIKeyNZHANKJSPAJGFW-AWEZNQCLSA-N
XLogP2.60
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of 3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide (CID 159928129) is 3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for 3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide is CNC(=O)c1cc(F)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1.
What is the InChIKey of 3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is NZHANKJSPAJGFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20F2N6O3/c1-25-21(31)12-5-16(20(24)17(23)6-12)18-9-26-19-7-15(13-8-27-29(2)10-13)22(28-30(18)19)33-14-3-4-32-11-14/h5-10,14H,3-4,11H2,1-2H3,(H,25,31)/t14-/m0/s1.
What are the key properties of 3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide?
3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 454.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 159928129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).