4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione

C24H26F2N4O3 — CID 170776048

IUPAC4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@H](Nc1nn(C)c(=O)c2cc(=O)n(C3CCOCC3)cc12)c1cccc2c1CCC2(F)F
InChIInChI=1S/C24H26F2N4O3/c1-14(16-4-3-5-20-17(16)6-9-24(20,25)26)27-22-19-13-30(15-7-10-33-11-8-15)21(31)12-18(19)23(32)29(2)28-22/h3-5,12-15H,6-11H2,1-2H3,(H,27,28)/t14-/m0/s1
InChIKeyZPMRFCQXYVPXPD-AWEZNQCLSA-N
MW456.49 g/mol
LogP3.66
Rot. Bonds4

About 4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione

4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 170776048) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
PubChem CID170776048
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@H](Nc1nn(C)c(=O)c2cc(=O)n(C3CCOCC3)cc12)c1cccc2c1CCC2(F)F
InChIInChI=1S/C24H26F2N4O3/c1-14(16-4-3-5-20-17(16)6-9-24(20,25)26)27-22-19-13-30(15-7-10-33-11-8-15)21(31)12-18(19)23(32)29(2)28-22/h3-5,12-15H,6-11H2,1-2H3,(H,27,28)/t14-/m0/s1
InChIKeyZPMRFCQXYVPXPD-AWEZNQCLSA-N
XLogP3.66
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione with MolForge

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Related Compounds

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-(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
4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
CID 166147623
6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione
CID 174223913
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
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
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
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-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138750785
6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223729
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
1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
CID 170700187

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione (CID 170776048) is 4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione is C[C@H](Nc1nn(C)c(=O)c2cc(=O)n(C3CCOCC3)cc12)c1cccc2c1CCC2(F)F.
What is the InChIKey of 4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is ZPMRFCQXYVPXPD-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-14(16-4-3-5-20-17(16)6-9-24(20,25)26)27-22-19-13-30(15-7-10-33-11-8-15)21(31)12-18(19)23(32)29(2)28-22/h3-5,12-15H,6-11H2,1-2H3,(H,27,28)/t14-/m0/s1.
What are the key properties of 4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 456.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 170776048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).