6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid

C12H16FN3O2 — CID 171486287

IUPAC6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid
SMILESCc1cc(N2CCN[C@H](C)C2)c(F)nc1C(=O)O
InChIInChI=1S/C12H16FN3O2/c1-7-5-9(11(13)15-10(7)12(17)18)16-4-3-14-8(2)6-16/h5,8,14H,3-4,6H2,1-2H3,(H,17,18)/t8-/m1/s1
InChIKeyIGWHIUQTFZXTNW-MRVPVSSYSA-N
MW253.28 g/mol
LogP1.03
Rot. Bonds2

About 6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid

6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 171486287) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID171486287
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid
SMILESCc1cc(N2CCN[C@H](C)C2)c(F)nc1C(=O)O
InChIInChI=1S/C12H16FN3O2/c1-7-5-9(11(13)15-10(7)12(17)18)16-4-3-14-8(2)6-16/h5,8,14H,3-4,6H2,1-2H3,(H,17,18)/t8-/m1/s1
InChIKeyIGWHIUQTFZXTNW-MRVPVSSYSA-N
XLogP1.03
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
2-[(3S)-3-methylpiperazin-1-yl]benzoic acid
CID 45073200
(3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine
CID 96801099
3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 66477775
1-(4-fluoro-3-methylphenyl)-3-methylpiperazine
CID 62669735
1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid
CID 67938699
(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797547
7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700559
methyl 4-methyl-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2-carboxylate
CID 104976159
1-(3-fluoro-5-methylphenyl)-3-methylpiperazine
CID 79047451
1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 150948832
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid (CID 171486287) is 6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid is Cc1cc(N2CCN[C@H](C)C2)c(F)nc1C(=O)O.
What is the InChIKey of 6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is IGWHIUQTFZXTNW-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-7-5-9(11(13)15-10(7)12(17)18)16-4-3-14-8(2)6-16/h5,8,14H,3-4,6H2,1-2H3,(H,17,18)/t8-/m1/s1.
What are the key properties of 6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid?
6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171486287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).