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

C24H25F5N4O3 — CID 174223974

IUPAC4-[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
SMILESCC(Nc1nn(C)c(=O)c2cc(=O)n(C3(C(F)F)CC3)cc12)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C24H25F5N4O3/c1-12(13-6-5-7-16(18(13)25)24(28,29)22(2,3)36)30-19-15-11-33(23(8-9-23)21(26)27)17(34)10-14(15)20(35)32(4)31-19/h5-7,10-12,21,36H,8-9H2,1-4H3,(H,30,31)
InChIKeyDCLNSQPAWAPUAP-UHFFFAOYSA-N
MW512.48 g/mol
LogP4.02
Rot. Bonds7

About 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

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 (PubChem CID 174223974) has the molecular formula C24H25F5N4O3 and a molecular weight of 512.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID174223974
Molecular FormulaC24H25F5N4O3
Molecular Weight512.48 g/mol
Exact Mass512.18
IUPAC Name4-[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
SMILESCC(Nc1nn(C)c(=O)c2cc(=O)n(C3(C(F)F)CC3)cc12)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C24H25F5N4O3/c1-12(13-6-5-7-16(18(13)25)24(28,29)22(2,3)36)30-19-15-11-33(23(8-9-23)21(26)27)17(34)10-14(15)20(35)32(4)31-19/h5-7,10-12,21,36H,8-9H2,1-4H3,(H,30,31)
InChIKeyDCLNSQPAWAPUAP-UHFFFAOYSA-N
XLogP4.02
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223729
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
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
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
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
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
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760
4-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
CID 174223860
CID 166147655
CID 166147655
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one
CID 156548291
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one
CID 155479410

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Nc1nn(C)c(=O)c2cc(=O)n(C3(C(F)F)CC3)cc12)c1cccc(C(F)(F)C(C)(C)O)c1F.
What is the InChIKey of 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?
The InChIKey is DCLNSQPAWAPUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N4O3/c1-12(13-6-5-7-16(18(13)25)24(28,29)22(2,3)36)30-19-15-11-33(23(8-9-23)21(26)27)17(34)10-14(15)20(35)32(4)31-19/h5-7,10-12,21,36H,8-9H2,1-4H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 512.48 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174223974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).