methyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate

C23H20F3N5O4 — CID 118898705

IUPACmethyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1cnc2c3c(cnn3C3CCCCO3)c(=O)n(CC(F)(F)F)c2c1
InChIInChI=1S/C23H20F3N5O4/c1-34-22(33)18-14(5-4-7-27-18)13-9-16-19(28-10-13)20-15(21(32)30(16)12-23(24,25)26)11-29-31(20)17-6-2-3-8-35-17/h4-5,7,9-11,17H,2-3,6,8,12H2,1H3
InChIKeyFEQIDJKOFWZWOW-UHFFFAOYSA-N
MW487.44 g/mol
LogP3.86
Rot. Bonds4

About methyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate

methyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate (PubChem CID 118898705) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is methyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate
PubChem CID118898705
Molecular FormulaC23H20F3N5O4
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC Namemethyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1cnc2c3c(cnn3C3CCCCO3)c(=O)n(CC(F)(F)F)c2c1
InChIInChI=1S/C23H20F3N5O4/c1-34-22(33)18-14(5-4-7-27-18)13-9-16-19(28-10-13)20-15(21(32)30(16)12-23(24,25)26)11-29-31(20)17-6-2-3-8-35-17/h4-5,7,9-11,17H,2-3,6,8,12H2,1H3
InChIKeyFEQIDJKOFWZWOW-UHFFFAOYSA-N
XLogP3.86
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate (CID 118898705) is methyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate is COC(=O)c1ncccc1-c1cnc2c3c(cnn3C3CCCCO3)c(=O)n(CC(F)(F)F)c2c1.
What is the InChIKey of methyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate?
The InChIKey is FEQIDJKOFWZWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4/c1-34-22(33)18-14(5-4-7-27-18)13-9-16-19(28-10-13)20-15(21(32)30(16)12-23(24,25)26)11-29-31(20)17-6-2-3-8-35-17/h4-5,7,9-11,17H,2-3,6,8,12H2,1H3.
What are the key properties of methyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate?
methyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate has a molecular weight of 487.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(oxan-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate is sourced from PubChem (CID 118898705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).