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

C22H23F3N4O2 — CID 166147644

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(1S)-2,2-dimethylcyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n([C@H]3CC3(C)C)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H23F3N4O2/c1-11(12-6-5-7-13(18(12)23)19(24)25)26-20-15-10-29(16-9-22(16,2)3)17(30)8-14(15)21(31)28(4)27-20/h5-8,10-11,16,19H,9H2,1-4H3,(H,26,27)/t11-,16+/m1/s1
InChIKeyHYOKZTMLGUCKPH-BZNIZROVSA-N
MW432.45 g/mol
LogP4.32
Rot. Bonds5

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(1S)-2,2-dimethylcyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147644) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(1S)-2,2-dimethylcyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(1S)-2,2-dimethylcyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147644
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(1S)-2,2-dimethylcyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n([C@H]3CC3(C)C)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H23F3N4O2/c1-11(12-6-5-7-13(18(12)23)19(24)25)26-20-15-10-29(16-9-22(16,2)3)17(30)8-14(15)21(31)28(4)27-20/h5-8,10-11,16,19H,9H2,1-4H3,(H,26,27)/t11-,16+/m1/s1
InChIKeyHYOKZTMLGUCKPH-BZNIZROVSA-N
XLogP4.32
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(1S)-2,2-dimethylcyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(1S)-2,2-dimethylcyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147644) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(1S)-2,2-dimethylcyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(1S)-2,2-dimethylcyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(1S)-2,2-dimethylcyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n([C@H]3CC3(C)C)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(1S)-2,2-dimethylcyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is HYOKZTMLGUCKPH-BZNIZROVSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-11(12-6-5-7-13(18(12)23)19(24)25)26-20-15-10-29(16-9-22(16,2)3)17(30)8-14(15)21(31)28(4)27-20/h5-8,10-11,16,19H,9H2,1-4H3,(H,26,27)/t11-,16+/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(1S)-2,2-dimethylcyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(1S)-2,2-dimethylcyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 432.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(1S)-2,2-dimethylcyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).