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

C23H18F3N4O5S- — CID 138585287

IUPAC1-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate
SMILESCC(Cn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O)S(=O)[O-]
InChIInChI=1S/C23H19F3N4O5S/c1-14(36(33)34)13-29-12-4-7-19(22(29)32)27-20-17-5-2-3-6-18(17)21(31)30(28-20)15-8-10-16(11-9-15)35-23(24,25)26/h2-12,14H,13H2,1H3,(H,27,28)(H,33,34)/p-1
InChIKeyAKRSUSLQGXHLPZ-UHFFFAOYSA-M
MW519.48 g/mol
LogP3.46
Rot. Bonds7

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

1-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate (PubChem CID 138585287) has the molecular formula C23H18F3N4O5S- and a molecular weight of 519.48 g/mol. Its IUPAC name is 1-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate.

Molecular Properties

Compound Name1-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate
PubChem CID138585287
Molecular FormulaC23H18F3N4O5S-
Molecular Weight519.48 g/mol
Exact Mass519.10
IUPAC Name1-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate
SMILESCC(Cn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O)S(=O)[O-]
InChIInChI=1S/C23H19F3N4O5S/c1-14(36(33)34)13-29-12-4-7-19(22(29)32)27-20-17-5-2-3-6-18(17)21(31)30(28-20)15-8-10-16(11-9-15)35-23(24,25)26/h2-12,14H,13H2,1H3,(H,27,28)(H,33,34)/p-1
InChIKeyAKRSUSLQGXHLPZ-UHFFFAOYSA-M
XLogP3.46
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate?
The IUPAC name of 1-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate (CID 138585287) is 1-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate.
What is the SMILES notation for 1-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate?
The canonical SMILES for 1-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate is CC(Cn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O)S(=O)[O-].
What is the InChIKey of 1-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate?
The InChIKey is AKRSUSLQGXHLPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H19F3N4O5S/c1-14(36(33)34)13-29-12-4-7-19(22(29)32)27-20-17-5-2-3-6-18(17)21(31)30(28-20)15-8-10-16(11-9-15)35-23(24,25)26/h2-12,14H,13H2,1H3,(H,27,28)(H,33,34)/p-1.
What are the key properties of 1-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate?
1-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate has a molecular weight of 519.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate is sourced from PubChem (CID 138585287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).