4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione

C22H23F3N4O3 — CID 174223742

IUPAC4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
SMILESCC(Nc1nn(C)c(=O)c2cc(=O)n([C@@H]3CCCOC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H23F3N4O3/c1-12(14-6-3-7-15(19(14)23)20(24)25)26-21-17-10-29(13-5-4-8-32-11-13)18(30)9-16(17)22(31)28(2)27-21/h3,6-7,9-10,12-13,20H,4-5,8,11H2,1-2H3,(H,26,27)/t12?,13-/m1/s1
InChIKeyXOHKOJHGYRCJRF-ZGTCLIOFSA-N
MW448.45 g/mol
LogP3.70
Rot. Bonds5

About 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione

4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 174223742) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
PubChem CID174223742
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
SMILESCC(Nc1nn(C)c(=O)c2cc(=O)n([C@@H]3CCCOC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H23F3N4O3/c1-12(14-6-3-7-15(19(14)23)20(24)25)26-21-17-10-29(13-5-4-8-32-11-13)18(30)9-16(17)22(31)28(2)27-21/h3,6-7,9-10,12-13,20H,4-5,8,11H2,1-2H3,(H,26,27)/t12?,13-/m1/s1
InChIKeyXOHKOJHGYRCJRF-ZGTCLIOFSA-N
XLogP3.70
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[(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
8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223728
1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
CID 170700187
6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methoxypyrido[3,4-d]pyridazin-7-one
CID 170700139
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
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
1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one
CID 172864971
6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one
CID 170700202
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-(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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione (CID 174223742) is 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione is CC(Nc1nn(C)c(=O)c2cc(=O)n([C@@H]3CCCOC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is XOHKOJHGYRCJRF-ZGTCLIOFSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-12(14-6-3-7-15(19(14)23)20(24)25)26-21-17-10-29(13-5-4-8-32-11-13)18(30)9-16(17)22(31)28(2)27-21/h3,6-7,9-10,12-13,20H,4-5,8,11H2,1-2H3,(H,26,27)/t12?,13-/m1/s1.
What are the key properties of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione?
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 448.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 174223742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).