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

C23H21F6N5O6 — CID 118745700

IUPAC3-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nccc1-c1ncc2c(c1C(=O)O)CCN(Cc1ccncc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N5O2.2C2HF3O2/c1-23-16(4-8-22-23)18-17(19(25)26)15-5-9-24(12-14(15)10-21-18)11-13-2-6-20-7-3-13;2*3-2(4,5)1(6)7/h2-4,6-8,10H,5,9,11-12H2,1H3,(H,25,26);2*(H,6,7)
InChIKeyVPFDUKLREMQYJC-UHFFFAOYSA-N
MW577.44 g/mol
LogP3.40
Rot. Bonds4

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

3-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745700) has the molecular formula C23H21F6N5O6 and a molecular weight of 577.44 g/mol. Its IUPAC name is 3-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745700
Molecular FormulaC23H21F6N5O6
Molecular Weight577.44 g/mol
Exact Mass577.14
IUPAC Name3-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nccc1-c1ncc2c(c1C(=O)O)CCN(Cc1ccncc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N5O2.2C2HF3O2/c1-23-16(4-8-22-23)18-17(19(25)26)15-5-9-24(12-14(15)10-21-18)11-13-2-6-20-7-3-13;2*3-2(4,5)1(6)7/h2-4,6-8,10H,5,9,11-12H2,1H3,(H,25,26);2*(H,6,7)
InChIKeyVPFDUKLREMQYJC-UHFFFAOYSA-N
XLogP3.40
TPSA158.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.44
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 118745700) is 3-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is Cn1nccc1-c1ncc2c(c1C(=O)O)CCN(Cc1ccncc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VPFDUKLREMQYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2.2C2HF3O2/c1-23-16(4-8-22-23)18-17(19(25)26)15-5-9-24(12-14(15)10-21-18)11-13-2-6-20-7-3-13;2*3-2(4,5)1(6)7/h2-4,6-8,10H,5,9,11-12H2,1H3,(H,25,26);2*(H,6,7).
What are the key properties of 3-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
3-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).