methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate

C25H21F3N4O5 — CID 138585330

IUPACmethyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate
SMILESCOC(=O)CCCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O
InChIInChI=1S/C25H21F3N4O5/c1-36-21(33)9-5-15-31-14-4-8-20(24(31)35)29-22-18-6-2-3-7-19(18)23(34)32(30-22)16-10-12-17(13-11-16)37-25(26,27)28/h2-4,6-8,10-14H,5,9,15H2,1H3,(H,29,30)
InChIKeyWSLNSXKJDXKBBV-UHFFFAOYSA-N
MW514.46 g/mol
LogP4.14
Rot. Bonds8

About methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate

methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate (PubChem CID 138585330) has the molecular formula C25H21F3N4O5 and a molecular weight of 514.46 g/mol. Its IUPAC name is methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate
PubChem CID138585330
Molecular FormulaC25H21F3N4O5
Molecular Weight514.46 g/mol
Exact Mass514.15
IUPAC Namemethyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate
SMILESCOC(=O)CCCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O
InChIInChI=1S/C25H21F3N4O5/c1-36-21(33)9-5-15-31-14-4-8-20(24(31)35)29-22-18-6-2-3-7-19(18)23(34)32(30-22)16-10-12-17(13-11-16)37-25(26,27)28/h2-4,6-8,10-14H,5,9,15H2,1H3,(H,29,30)
InChIKeyWSLNSXKJDXKBBV-UHFFFAOYSA-N
XLogP4.14
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate?
The IUPAC name of methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate (CID 138585330) is methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate.
What is the SMILES notation for methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate?
The canonical SMILES for methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate is COC(=O)CCCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O.
What is the InChIKey of methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate?
The InChIKey is WSLNSXKJDXKBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O5/c1-36-21(33)9-5-15-31-14-4-8-20(24(31)35)29-22-18-6-2-3-7-19(18)23(34)32(30-22)16-10-12-17(13-11-16)37-25(26,27)28/h2-4,6-8,10-14H,5,9,15H2,1H3,(H,29,30).
What are the key properties of methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate?
methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate has a molecular weight of 514.46 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate is sourced from PubChem (CID 138585330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).