5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)

C29H26F12N4O9 — CID 155862215

About 5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)

5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 155862215) has the molecular formula C29H26F12N4O9 and a molecular weight of 802.52 g/mol. Its IUPAC name is 5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155862215
• Molecular Formula: C29H26F12N4O9
• Molecular Weight: 802.52 g/mol
• Exact Mass: 802.15
• IUPAC Name: 5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCc3c(COCc4cccnc4)cncc3C2)nc1
• InChI: InChI=1S/C21H22N4O.4C2HF3O2/c1-2-8-24-20(5-1)14-25-9-6-21-18(13-25)11-23-12-19(21)16-26-15-17-4-3-7-22-10-17;4*3-2(4,5)1(6)7/h1-5,7-8,10-12H,6,9,13-16H2;4*(H,6,7)
• InChIKey: KTJCXQDPODZXHH-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 200.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid) (CID 155862215) is 5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCc3c(COCc4cccnc4)cncc3C2)nc1.

What is the InChIKey of 5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is KTJCXQDPODZXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.4C2HF3O2/c1-2-8-24-20(5-1)14-25-9-6-21-18(13-25)11-23-12-19(21)16-26-15-17-4-3-7-22-10-17;4*3-2(4,5)1(6)7/h1-5,7-8,10-12H,6,9,13-16H2;4*(H,6,7).

What are the key properties of 5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)?

5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 802.52 g/mol, XLogP of 5.68, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).