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

C29H26F12N4O9 — CID 118747268

IUPAC5-(pyridin-4-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)
SMILESO=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(COCc4ccncc4)cncc3C2)nc1
InChIInChI=1S/C21H22N4O.4C2HF3O2/c1-2-7-24-20(3-1)14-25-10-6-21-18(13-25)11-23-12-19(21)16-26-15-17-4-8-22-9-5-17;4*3-2(4,5)1(6)7/h1-5,7-9,11-12H,6,10,13-16H2;4*(H,6,7)
InChIKeyKQICXWIDKZHCQI-UHFFFAOYSA-N
MW802.52 g/mol
LogP5.68
Rot. Bonds6

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

5-(pyridin-4-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 118747268) has the molecular formula C29H26F12N4O9 and a molecular weight of 802.52 g/mol. Its IUPAC name is 5-(pyridin-4-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(pyridin-4-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID118747268
Molecular FormulaC29H26F12N4O9
Molecular Weight802.52 g/mol
Exact Mass802.15
IUPAC Name5-(pyridin-4-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)
SMILESO=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(COCc4ccncc4)cncc3C2)nc1
InChIInChI=1S/C21H22N4O.4C2HF3O2/c1-2-7-24-20(3-1)14-25-10-6-21-18(13-25)11-23-12-19(21)16-26-15-17-4-8-22-9-5-17;4*3-2(4,5)1(6)7/h1-5,7-9,11-12H,6,10,13-16H2;4*(H,6,7)
InChIKeyKQICXWIDKZHCQI-UHFFFAOYSA-N
XLogP5.68
TPSA200.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.52
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-4-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(pyridin-4-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid) (CID 118747268) is 5-(pyridin-4-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-4-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(pyridin-4-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(COCc4ccncc4)cncc3C2)nc1.
What is the InChIKey of 5-(pyridin-4-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is KQICXWIDKZHCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.4C2HF3O2/c1-2-7-24-20(3-1)14-25-10-6-21-18(13-25)11-23-12-19(21)16-26-15-17-4-8-22-9-5-17;4*3-2(4,5)1(6)7/h1-5,7-9,11-12H,6,10,13-16H2;4*(H,6,7).
What are the key properties of 5-(pyridin-4-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)?
5-(pyridin-4-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-4-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).