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

C23H23F5N4O3 — CID 166147459

IUPAC4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCOCC(F)(F)c1cccc([C@H](C)Nc2nn(C)c(=O)c3cc(=O)n(C4(C(F)F)CC4)cc23)c1F
InChIInChI=1S/C23H23F5N4O3/c1-12(13-5-4-6-16(18(13)24)23(27,28)11-35-3)29-19-15-10-32(22(7-8-22)21(25)26)17(33)9-14(15)20(34)31(2)30-19/h4-6,9-10,12,21H,7-8,11H2,1-3H3,(H,29,30)/t12-/m0/s1
InChIKeyJFNJHTXHXOJEEF-LBPRGKRZSA-N
MW498.45 g/mol
LogP3.90
Rot. Bonds8

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

4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147459) has the molecular formula C23H23F5N4O3 and a molecular weight of 498.45 g/mol. Its IUPAC name is 4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147459
Molecular FormulaC23H23F5N4O3
Molecular Weight498.45 g/mol
Exact Mass498.17
IUPAC Name4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCOCC(F)(F)c1cccc([C@H](C)Nc2nn(C)c(=O)c3cc(=O)n(C4(C(F)F)CC4)cc23)c1F
InChIInChI=1S/C23H23F5N4O3/c1-12(13-5-4-6-16(18(13)24)23(27,28)11-35-3)29-19-15-10-32(22(7-8-22)21(25)26)17(33)9-14(15)20(34)31(2)30-19/h4-6,9-10,12,21H,7-8,11H2,1-3H3,(H,29,30)/t12-/m0/s1
InChIKeyJFNJHTXHXOJEEF-LBPRGKRZSA-N
XLogP3.90
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147459) is 4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is COCC(F)(F)c1cccc([C@H](C)Nc2nn(C)c(=O)c3cc(=O)n(C4(C(F)F)CC4)cc23)c1F.
What is the InChIKey of 4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is JFNJHTXHXOJEEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H23F5N4O3/c1-12(13-5-4-6-16(18(13)24)23(27,28)11-35-3)29-19-15-10-32(22(7-8-22)21(25)26)17(33)9-14(15)20(34)31(2)30-19/h4-6,9-10,12,21H,7-8,11H2,1-3H3,(H,29,30)/t12-/m0/s1.
What are the key properties of 4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 498.45 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).