methyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate

C23H21F3N4O5 — CID 138585299

IUPACmethyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCCC3)c(=O)n(C)c1
InChIInChI=1S/C23H21F3N4O5/c1-29-12-13(22(33)34-2)11-18(21(29)32)27-19-16-5-3-4-6-17(16)20(31)30(28-19)14-7-9-15(10-8-14)35-23(24,25)26/h7-12H,3-6H2,1-2H3,(H,27,28)
InChIKeyRBHBQIOKWCWTTO-UHFFFAOYSA-N
MW490.44 g/mol
LogP3.24
Rot. Bonds5

About methyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate

methyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate (PubChem CID 138585299) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is methyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate
PubChem CID138585299
Molecular FormulaC23H21F3N4O5
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Namemethyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCCC3)c(=O)n(C)c1
InChIInChI=1S/C23H21F3N4O5/c1-29-12-13(22(33)34-2)11-18(21(29)32)27-19-16-5-3-4-6-17(16)20(31)30(28-19)14-7-9-15(10-8-14)35-23(24,25)26/h7-12H,3-6H2,1-2H3,(H,27,28)
InChIKeyRBHBQIOKWCWTTO-UHFFFAOYSA-N
XLogP3.24
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate (CID 138585299) is methyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate is COC(=O)c1cc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCCC3)c(=O)n(C)c1.
What is the InChIKey of methyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate?
The InChIKey is RBHBQIOKWCWTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c1-29-12-13(22(33)34-2)11-18(21(29)32)27-19-16-5-3-4-6-17(16)20(31)30(28-19)14-7-9-15(10-8-14)35-23(24,25)26/h7-12H,3-6H2,1-2H3,(H,27,28).
What are the key properties of methyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate?
methyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate has a molecular weight of 490.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-6-oxo-5-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 138585299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).