6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid

C21H21ClFN5O3 — CID 178131847

IUPAC6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCCc1cc2cnc(CN3CCN(c4ccc(C(=O)O)nc4Cl)CC3)c(F)c2[nH]c1=O
InChIInChI=1S/C21H21ClFN5O3/c1-2-12-9-13-10-24-15(17(23)18(13)26-20(12)29)11-27-5-7-28(8-6-27)16-4-3-14(21(30)31)25-19(16)22/h3-4,9-10H,2,5-8,11H2,1H3,(H,26,29)(H,30,31)
InChIKeyURVYSHOENKANRS-UHFFFAOYSA-N
MW445.88 g/mol
LogP2.69
Rot. Bonds5

About 6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid

6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 178131847) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID178131847
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCCc1cc2cnc(CN3CCN(c4ccc(C(=O)O)nc4Cl)CC3)c(F)c2[nH]c1=O
InChIInChI=1S/C21H21ClFN5O3/c1-2-12-9-13-10-24-15(17(23)18(13)26-20(12)29)11-27-5-7-28(8-6-27)16-4-3-14(21(30)31)25-19(16)22/h3-4,9-10H,2,5-8,11H2,1H3,(H,26,29)(H,30,31)
InChIKeyURVYSHOENKANRS-UHFFFAOYSA-N
XLogP2.69
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.69
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

6-chloro-5-[4-[(3-ethyl-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 155586931
5-(4-Chloro-benzoylamino)-pyridine-2-carboxylic acid; Hydrate
CID 15121199
5-[(3-Chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid
CID 12640229
1-{2-[4-({[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methyl}amino)-1-piperidinyl]ethyl}-7-fluoro-1,5-naphthyridin-2(1H)-one
CID 46846386
5-[[2-(Trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carboxylic acid
CID 68163610
N-[1-[5-[(4-chloro-2-pyridinyl)-hydroxymethyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]-4-fluorobenzamide
CID 156491942
4-Chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carbonyl azide;4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid
CID 156565835
acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-methyl-3-pyridinyl)methanamine;methane;bis([5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid
CID 157556258
acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid
CID 161118514
6-Chloro-3-[[3-methyl-2-(3-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]methylamino]pyridine-2-carboxylic acid
CID 168201969
6-Chloro-3-[[3-methyl-2-(6-methyl-3-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]methylamino]pyridine-2-carboxylic acid;ethane
CID 168202403
6-Chloro-3-[[7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]methylamino]pyridine-2-carboxylic acid
CID 168202460

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 178131847) is 6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid is CCc1cc2cnc(CN3CCN(c4ccc(C(=O)O)nc4Cl)CC3)c(F)c2[nH]c1=O.
What is the InChIKey of 6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is URVYSHOENKANRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-2-12-9-13-10-24-15(17(23)18(13)26-20(12)29)11-27-5-7-28(8-6-27)16-4-3-14(21(30)31)25-19(16)22/h3-4,9-10H,2,5-8,11H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 445.88 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 178131847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).