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

C24H19F3N4O5 — CID 138585296

IUPACmethyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanoate
SMILESCOC(=O)CCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O
InChIInChI=1S/C24H19F3N4O5/c1-35-20(32)12-14-30-13-4-7-19(23(30)34)28-21-17-5-2-3-6-18(17)22(33)31(29-21)15-8-10-16(11-9-15)36-24(25,26)27/h2-11,13H,12,14H2,1H3,(H,28,29)
InChIKeyBRHVMIPDQDJJPN-UHFFFAOYSA-N
MW500.43 g/mol
LogP3.75
Rot. Bonds7

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

methyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanoate (PubChem CID 138585296) has the molecular formula C24H19F3N4O5 and a molecular weight of 500.43 g/mol. Its IUPAC name is methyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanoate
PubChem CID138585296
Molecular FormulaC24H19F3N4O5
Molecular Weight500.43 g/mol
Exact Mass500.13
IUPAC Namemethyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanoate
SMILESCOC(=O)CCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O
InChIInChI=1S/C24H19F3N4O5/c1-35-20(32)12-14-30-13-4-7-19(23(30)34)28-21-17-5-2-3-6-18(17)22(33)31(29-21)15-8-10-16(11-9-15)36-24(25,26)27/h2-11,13H,12,14H2,1H3,(H,28,29)
InChIKeyBRHVMIPDQDJJPN-UHFFFAOYSA-N
XLogP3.75
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanoate?
The IUPAC name of methyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanoate (CID 138585296) is methyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanoate is COC(=O)CCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O.
What is the InChIKey of methyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanoate?
The InChIKey is BRHVMIPDQDJJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O5/c1-35-20(32)12-14-30-13-4-7-19(23(30)34)28-21-17-5-2-3-6-18(17)22(33)31(29-21)15-8-10-16(11-9-15)36-24(25,26)27/h2-11,13H,12,14H2,1H3,(H,28,29).
What are the key properties of methyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanoate?
methyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanoate has a molecular weight of 500.43 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanoate is sourced from PubChem (CID 138585296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).