2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid

C30H34ClFN4O3 — CID 67322079

IUPAC2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
SMILESCCN(Cc1ccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cc1)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C30H34ClFN4O3/c1-4-35(29(37)27-24(31)6-5-7-25(27)32)19-22-10-8-21(9-11-22)18-34-14-16-36(17-15-34)28-26(30(38)39)23(20(2)3)12-13-33-28/h5-13,20H,4,14-19H2,1-3H3,(H,38,39)
InChIKeyZBOKTAQUNGYSED-UHFFFAOYSA-N
MW553.08 g/mol
LogP5.68
Rot. Bonds9

About 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid

2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 67322079) has the molecular formula C30H34ClFN4O3 and a molecular weight of 553.08 g/mol. Its IUPAC name is 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
PubChem CID67322079
Molecular FormulaC30H34ClFN4O3
Molecular Weight553.08 g/mol
Exact Mass552.23
IUPAC Name2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
SMILESCCN(Cc1ccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cc1)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C30H34ClFN4O3/c1-4-35(29(37)27-24(31)6-5-7-25(27)32)19-22-10-8-21(9-11-22)18-34-14-16-36(17-15-34)28-26(30(38)39)23(20(2)3)12-13-33-28/h5-13,20H,4,14-19H2,1-3H3,(H,38,39)
InChIKeyZBOKTAQUNGYSED-UHFFFAOYSA-N
XLogP5.68
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.08
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid (CID 67322079) is 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid is CCN(Cc1ccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cc1)C(=O)c1c(F)cccc1Cl.
What is the InChIKey of 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is ZBOKTAQUNGYSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN4O3/c1-4-35(29(37)27-24(31)6-5-7-25(27)32)19-22-10-8-21(9-11-22)18-34-14-16-36(17-15-34)28-26(30(38)39)23(20(2)3)12-13-33-28/h5-13,20H,4,14-19H2,1-3H3,(H,38,39).
What are the key properties of 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 553.08 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 67322079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).