5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid

C21H21F3N4O4 — CID 175592462

IUPAC5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2noc(C)c2COc2cc3c(cn2)CNCC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4O2.C2HF3O2/c1-12-3-4-15(9-21-12)19-17(13(2)25-23-19)11-24-18-7-14-5-6-20-8-16(14)10-22-18;3-2(4,5)1(6)7/h3-4,7,9-10,20H,5-6,8,11H2,1-2H3;(H,6,7)
InChIKeySAYJJVNNINBDNC-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.61
Rot. Bonds4

About 5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid

5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 175592462) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID175592462
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2noc(C)c2COc2cc3c(cn2)CNCC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4O2.C2HF3O2/c1-12-3-4-15(9-21-12)19-17(13(2)25-23-19)11-24-18-7-14-5-6-20-8-16(14)10-22-18;3-2(4,5)1(6)7/h3-4,7,9-10,20H,5-6,8,11H2,1-2H3;(H,6,7)
InChIKeySAYJJVNNINBDNC-UHFFFAOYSA-N
XLogP3.61
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 175592462) is 5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1ccc(-c2noc(C)c2COc2cc3c(cn2)CNCC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is SAYJJVNNINBDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2.C2HF3O2/c1-12-3-4-15(9-21-12)19-17(13(2)25-23-19)11-24-18-7-14-5-6-20-8-16(14)10-22-18;3-2(4,5)1(6)7/h3-4,7,9-10,20H,5-6,8,11H2,1-2H3;(H,6,7).
What are the key properties of 5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid?
5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 450.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(6-methyl-3-pyridinyl)-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175592462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).