N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H20F6N6O5 — CID 154924377

About N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154924377) has the molecular formula C21H20F6N6O5 and a molecular weight of 550.42 g/mol. Its IUPAC name is N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154924377
• Molecular Formula: C21H20F6N6O5
• Molecular Weight: 550.42 g/mol
• Exact Mass: 550.14
• IUPAC Name: N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNc1ncccc1-c1nc(-c2c(C)ncc3c2CCNC3)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H18N6O.2C2HF3O2/c1-10-14(12-5-7-19-8-11(12)9-21-10)16-22-17(24-23-16)13-4-3-6-20-15(13)18-2;2*3-2(4,5)1(6)7/h3-4,6,9,19H,5,7-8H2,1-2H3,(H,18,20);2*(H,6,7)
• InChIKey: CRCOVSDHTYIQFA-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 163.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 154924377) is N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is CNc1ncccc1-c1nc(-c2c(C)ncc3c2CCNC3)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CRCOVSDHTYIQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O.2C2HF3O2/c1-10-14(12-5-7-19-8-11(12)9-21-10)16-22-17(24-23-16)13-4-3-6-20-15(13)18-2;2*3-2(4,5)1(6)7/h3-4,6,9,19H,5,7-8H2,1-2H3,(H,18,20);2*(H,6,7).

What are the key properties of N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154924377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).