2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid

C25H22FN5O2 — CID 50991489

IUPAC2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C25H22FN5O2/c1-16-15-30(22-4-2-3-11-27-22)12-13-31(16)24-23(17-5-8-19(26)9-6-17)28-20-10-7-18(25(32)33)14-21(20)29-24/h2-11,14,16H,12-13,15H2,1H3,(H,32,33)/t16-/m0/s1
InChIKeyRNXGPLPQCMLPKK-INIZCTEOSA-N
MW443.48 g/mol
LogP4.24
Rot. Bonds4

About 2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid

2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 50991489) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID50991489
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C25H22FN5O2/c1-16-15-30(22-4-2-3-11-27-22)12-13-31(16)24-23(17-5-8-19(26)9-6-17)28-20-10-7-18(25(32)33)14-21(20)29-24/h2-11,14,16H,12-13,15H2,1H3,(H,32,33)/t16-/m0/s1
InChIKeyRNXGPLPQCMLPKK-INIZCTEOSA-N
XLogP4.24
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid (CID 50991489) is 2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid is C[C@H]1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is RNXGPLPQCMLPKK-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-16-15-30(22-4-2-3-11-27-22)12-13-31(16)24-23(17-5-8-19(26)9-6-17)28-20-10-7-18(25(32)33)14-21(20)29-24/h2-11,14,16H,12-13,15H2,1H3,(H,32,33)/t16-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid?
2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 443.48 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).