5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid

C21H22FN5O3 — CID 178132043

IUPAC5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid
SMILESCCc1cc2ncc(CN3CCN(c4ccc(C(=O)O)nc4F)CC3)cc2[nH]c1=O
InChIInChI=1S/C21H22FN5O3/c1-2-14-10-16-17(25-20(14)28)9-13(11-23-16)12-26-5-7-27(8-6-26)18-4-3-15(21(29)30)24-19(18)22/h3-4,9-11H,2,5-8,12H2,1H3,(H,25,28)(H,29,30)
InChIKeyCBRPZPSNHWQLLD-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.04
Rot. Bonds5

About 5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid

5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid (PubChem CID 178132043) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid
PubChem CID178132043
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid
SMILESCCc1cc2ncc(CN3CCN(c4ccc(C(=O)O)nc4F)CC3)cc2[nH]c1=O
InChIInChI=1S/C21H22FN5O3/c1-2-14-10-16-17(25-20(14)28)9-13(11-23-16)12-26-5-7-27(8-6-26)18-4-3-15(21(29)30)24-19(18)22/h3-4,9-11H,2,5-8,12H2,1H3,(H,25,28)(H,29,30)
InChIKeyCBRPZPSNHWQLLD-UHFFFAOYSA-N
XLogP2.04
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Saruparib
CID 155586901
5-Acetamidopyridine-2-carboxylic acid
CID 5278292
5-[4-[(3-ethyl-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 155586926
3-ethyl-7-[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
CID 168276307
2-[4-[2-[Hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 155518256
5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 164614247
5-[4-[[3-(2-fluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 164615614
5-[4-[(3-ethyl-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 164622306
US10513493, Example 21
CID 118302012
5-(4-Dimethylamino-phenylcarbamoyl)-pyridine-2-carboxylic acid; Hydrate
CID 15121190
methyl 5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylate
CID 145968505
5-(Benzylamino)pyridine-2-carboxylic acid
CID 12640163

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid?
The IUPAC name of 5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid (CID 178132043) is 5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid is CCc1cc2ncc(CN3CCN(c4ccc(C(=O)O)nc4F)CC3)cc2[nH]c1=O.
What is the InChIKey of 5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid?
The InChIKey is CBRPZPSNHWQLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-2-14-10-16-17(25-20(14)28)9-13(11-23-16)12-26-5-7-27(8-6-26)18-4-3-15(21(29)30)24-19(18)22/h3-4,9-11H,2,5-8,12H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid?
5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid has a molecular weight of 411.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 178132043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).