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

C25H27F5N4O3 — CID 166147488

IUPAC4-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCOC(C)(C)C(F)(F)c1cccc([C@@H](C)Nc2nn(C)c(=O)c3cc(=O)n(C4(C(F)F)CC4)cc23)c1F
InChIInChI=1S/C25H27F5N4O3/c1-13(14-7-6-8-17(19(14)26)25(29,30)23(2,3)37-5)31-20-16-12-34(24(9-10-24)22(27)28)18(35)11-15(16)21(36)33(4)32-20/h6-8,11-13,22H,9-10H2,1-5H3,(H,31,32)/t13-/m1/s1
InChIKeyRVVBWFADJMJKNA-CYBMUJFWSA-N
MW526.51 g/mol
LogP4.68
Rot. Bonds8

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

4-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147488) has the molecular formula C25H27F5N4O3 and a molecular weight of 526.51 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147488
Molecular FormulaC25H27F5N4O3
Molecular Weight526.51 g/mol
Exact Mass526.20
IUPAC Name4-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCOC(C)(C)C(F)(F)c1cccc([C@@H](C)Nc2nn(C)c(=O)c3cc(=O)n(C4(C(F)F)CC4)cc23)c1F
InChIInChI=1S/C25H27F5N4O3/c1-13(14-7-6-8-17(19(14)26)25(29,30)23(2,3)37-5)31-20-16-12-34(24(9-10-24)22(27)28)18(35)11-15(16)21(36)33(4)32-20/h6-8,11-13,22H,9-10H2,1-5H3,(H,31,32)/t13-/m1/s1
InChIKeyRVVBWFADJMJKNA-CYBMUJFWSA-N
XLogP4.68
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-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-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147488) is 4-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 4-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 4-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is COC(C)(C)C(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-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is RVVBWFADJMJKNA-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H27F5N4O3/c1-13(14-7-6-8-17(19(14)26)25(29,30)23(2,3)37-5)31-20-16-12-34(24(9-10-24)22(27)28)18(35)11-15(16)21(36)33(4)32-20/h6-8,11-13,22H,9-10H2,1-5H3,(H,31,32)/t13-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
4-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 526.51 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(1,1-difluoro-2-methoxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).