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

C23H21F3N6O3 — CID 161384589

IUPAC3-(difluoromethyl)-4-fluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCNC(=O)c1cc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c(F)c(C(F)F)c1
InChIInChI=1S/C23H21F3N6O3/c1-27-22(33)12-5-16(20(24)17(6-12)21(25)26)18-9-28-19-7-15(13-8-29-31(2)10-13)23(30-32(18)19)35-14-3-4-34-11-14/h5-10,14,21H,3-4,11H2,1-2H3,(H,27,33)/t14-/m0/s1
InChIKeyVSDZEHDPNRWKLG-AWEZNQCLSA-N
MW486.45 g/mol
LogP3.40
Rot. Bonds6

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

3-(difluoromethyl)-4-fluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 161384589) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-fluoro-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-(difluoromethyl)-4-fluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID161384589
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name3-(difluoromethyl)-4-fluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCNC(=O)c1cc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c(F)c(C(F)F)c1
InChIInChI=1S/C23H21F3N6O3/c1-27-22(33)12-5-16(20(24)17(6-12)21(25)26)18-9-28-19-7-15(13-8-29-31(2)10-13)23(30-32(18)19)35-14-3-4-34-11-14/h5-10,14,21H,3-4,11H2,1-2H3,(H,27,33)/t14-/m0/s1
InChIKeyVSDZEHDPNRWKLG-AWEZNQCLSA-N
XLogP3.40
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-fluoro-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-(difluoromethyl)-4-fluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide (CID 161384589) is 3-(difluoromethyl)-4-fluoro-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-(difluoromethyl)-4-fluoro-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-(difluoromethyl)-4-fluoro-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(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c(F)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-4-fluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is VSDZEHDPNRWKLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-27-22(33)12-5-16(20(24)17(6-12)21(25)26)18-9-28-19-7-15(13-8-29-31(2)10-13)23(30-32(18)19)35-14-3-4-34-11-14/h5-10,14,21H,3-4,11H2,1-2H3,(H,27,33)/t14-/m0/s1.
What are the key properties of 3-(difluoromethyl)-4-fluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide?
3-(difluoromethyl)-4-fluoro-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 486.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-fluoro-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 161384589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).