3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C24H20F6N4O6 — CID 118746851

IUPAC3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1c(-c2cccnc2)ncc2c1CCN(Cc1ccccn1)C2
InChIInChI=1S/C20H18N4O2.2C2HF3O2/c25-20(26)18-17-6-9-24(13-16-5-1-2-8-22-16)12-15(17)11-23-19(18)14-4-3-7-21-10-14;2*3-2(4,5)1(6)7/h1-5,7-8,10-11H,6,9,12-13H2,(H,25,26);2*(H,6,7)
InChIKeySRCAVGCVNUYVKS-UHFFFAOYSA-N
MW574.43 g/mol
LogP4.06
Rot. Bonds4

About 3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746851) has the molecular formula C24H20F6N4O6 and a molecular weight of 574.43 g/mol. Its IUPAC name is 3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746851
Molecular FormulaC24H20F6N4O6
Molecular Weight574.43 g/mol
Exact Mass574.13
IUPAC Name3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1c(-c2cccnc2)ncc2c1CCN(Cc1ccccn1)C2
InChIInChI=1S/C20H18N4O2.2C2HF3O2/c25-20(26)18-17-6-9-24(13-16-5-1-2-8-22-16)12-15(17)11-23-19(18)14-4-3-7-21-10-14;2*3-2(4,5)1(6)7/h1-5,7-8,10-11H,6,9,12-13H2,(H,25,26);2*(H,6,7)
InChIKeySRCAVGCVNUYVKS-UHFFFAOYSA-N
XLogP4.06
TPSA153.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.43
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 118746851) is 3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1c(-c2cccnc2)ncc2c1CCN(Cc1ccccn1)C2.
What is the InChIKey of 3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SRCAVGCVNUYVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2.2C2HF3O2/c25-20(26)18-17-6-9-24(13-16-5-1-2-8-22-16)12-15(17)11-23-19(18)14-4-3-7-21-10-14;2*3-2(4,5)1(6)7/h1-5,7-8,10-11H,6,9,12-13H2,(H,25,26);2*(H,6,7).
What are the key properties of 3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.43 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).