6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

C23H24F3N5O3 — CID 166147389

IUPAC6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCC(=O)N1CC(C)(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nn(C)c(=O)c3cc2=O)C1
InChIInChI=1S/C23H24F3N5O3/c1-12(14-6-5-7-15(19(14)24)20(25)26)27-21-17-9-31(23(3)10-30(11-23)13(2)32)18(33)8-16(17)22(34)29(4)28-21/h5-9,12,20H,10-11H2,1-4H3,(H,27,28)/t12-/m1/s1
InChIKeyHGPJXXGMUBMZPL-GFCCVEGCSA-N
MW475.47 g/mol
LogP2.92
Rot. Bonds5

About 6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147389) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147389
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCC(=O)N1CC(C)(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nn(C)c(=O)c3cc2=O)C1
InChIInChI=1S/C23H24F3N5O3/c1-12(14-6-5-7-15(19(14)24)20(25)26)27-21-17-9-31(23(3)10-30(11-23)13(2)32)18(33)8-16(17)22(34)29(4)28-21/h5-9,12,20H,10-11H2,1-4H3,(H,27,28)/t12-/m1/s1
InChIKeyHGPJXXGMUBMZPL-GFCCVEGCSA-N
XLogP2.92
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione with MolForge

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Related Compounds

9-(azetidin-1-yl)-3-cyclopropyl-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7,8,9,10-tetrahydrobenzo[c][2,7]naphthyridin-2-one
CID 178320001
US20240279221, Example 23
CID 166147388
US20240279221, Example 20
CID 166147392
US20240279221, Example 134
CID 166147400
US20240279221, Example 2
CID 166147401
US20240279221, Example 13
CID 166147402
US20240279221, Example 141
CID 166147403
US20240279221, Example 145
CID 166147408
US20240279221, Example 156
CID 166147417
US20240279221, Example 105
CID 166147422
US20240279221, Example 146
CID 166147429
US20240279221, Example 178
CID 166147455

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147389) is 6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is CC(=O)N1CC(C)(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nn(C)c(=O)c3cc2=O)C1.
What is the InChIKey of 6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is HGPJXXGMUBMZPL-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-12(14-6-5-7-15(19(14)24)20(25)26)27-21-17-9-31(23(3)10-30(11-23)13(2)32)18(33)8-16(17)22(34)29(4)28-21/h5-9,12,20H,10-11H2,1-4H3,(H,27,28)/t12-/m1/s1.
What are the key properties of 6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 475.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetyl-3-methylazetidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).