6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

C25H26F3N5O3 — CID 174223856

IUPAC6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCC(Nc1nn(C)c(=O)c2cc(=O)n(C3(C)CN(C(=O)C4CC4)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H26F3N5O3/c1-13(15-5-4-6-16(20(15)26)21(27)28)29-22-18-10-33(19(34)9-17(18)24(36)31(3)30-22)25(2)11-32(12-25)23(35)14-7-8-14/h4-6,9-10,13-14,21H,7-8,11-12H2,1-3H3,(H,29,30)
InChIKeyKVABHFGNWCNDLD-UHFFFAOYSA-N
MW501.51 g/mol
LogP3.31
Rot. Bonds6

About 6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 174223856) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID174223856
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCC(Nc1nn(C)c(=O)c2cc(=O)n(C3(C)CN(C(=O)C4CC4)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H26F3N5O3/c1-13(15-5-4-6-16(20(15)26)21(27)28)29-22-18-10-33(19(34)9-17(18)24(36)31(3)30-22)25(2)11-32(12-25)23(35)14-7-8-14/h4-6,9-10,13-14,21H,7-8,11-12H2,1-3H3,(H,29,30)
InChIKeyKVABHFGNWCNDLD-UHFFFAOYSA-N
XLogP3.31
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3R)-1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
CID 166147585
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(2R)-6,6-difluorospiro[2.5]octan-2-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223741
1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]pyrido[3,4-d]pyridazin-4-one
CID 163257219
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
CID 174223742
4-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223974
6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223729
1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one
CID 172864971
8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 138751159
2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione
CID 174223820
6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one
CID 170700202
2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
CID 166147452
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268

Frequently Asked Questions

What is the IUPAC name of 6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 174223856) is 6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is CC(Nc1nn(C)c(=O)c2cc(=O)n(C3(C)CN(C(=O)C4CC4)C3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is KVABHFGNWCNDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-13(15-5-4-6-16(20(15)26)21(27)28)29-22-18-10-33(19(34)9-17(18)24(36)31(3)30-22)25(2)11-32(12-25)23(35)14-7-8-14/h4-6,9-10,13-14,21H,7-8,11-12H2,1-3H3,(H,29,30).
What are the key properties of 6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 501.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 174223856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).