6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid

C22H25F4N5O2 — CID 145290530

IUPAC6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCN(CC(F)(F)F)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C22H25F4N5O2/c1-13(2)19(27)18-17(31-9-7-30(8-10-31)12-22(24,25)26)11-16(21(32)33)29-20(18)28-15-5-3-14(23)4-6-15/h3-6,11,13,27H,7-10,12H2,1-2H3,(H,28,29)(H,32,33)/b27-19+
InChIKeySAZMXHJBJNUBAA-ZXVVBBHZSA-N
MW467.47 g/mol
LogP4.37
Rot. Bonds7

About 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid

6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 145290530) has the molecular formula C22H25F4N5O2 and a molecular weight of 467.47 g/mol. Its IUPAC name is 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID145290530
Molecular FormulaC22H25F4N5O2
Molecular Weight467.47 g/mol
Exact Mass467.19
IUPAC Name6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCN(CC(F)(F)F)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C22H25F4N5O2/c1-13(2)19(27)18-17(31-9-7-30(8-10-31)12-22(24,25)26)11-16(21(32)33)29-20(18)28-15-5-3-14(23)4-6-15/h3-6,11,13,27H,7-10,12H2,1-2H3,(H,28,29)(H,32,33)/b27-19+
InChIKeySAZMXHJBJNUBAA-ZXVVBBHZSA-N
XLogP4.37
TPSA92.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid (CID 145290530) is 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid is [H]/N=C(/c1c(N2CCN(CC(F)(F)F)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C.
What is the InChIKey of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is SAZMXHJBJNUBAA-ZXVVBBHZSA-N. The full InChI is InChI=1S/C22H25F4N5O2/c1-13(2)19(27)18-17(31-9-7-30(8-10-31)12-22(24,25)26)11-16(21(32)33)29-20(18)28-15-5-3-14(23)4-6-15/h3-6,11,13,27H,7-10,12H2,1-2H3,(H,28,29)(H,32,33)/b27-19+.
What are the key properties of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid?
6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 467.47 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 145290530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).