2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid

C25H26ClFN4O2 — CID 123577258

IUPAC2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(Cc2ccc(CNCc3c(F)cccc3Cl)cc2)CC1
InChIInChI=1S/C25H26ClFN4O2/c26-22-4-1-5-23(27)21(22)16-28-15-18-6-8-19(9-7-18)17-30-11-13-31(14-12-30)24-20(25(32)33)3-2-10-29-24/h1-10,28H,11-17H2,(H,32,33)
InChIKeyRZYSHHZTNALFGD-UHFFFAOYSA-N
MW468.96 g/mol
LogP4.18
Rot. Bonds8

About 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid

2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 123577258) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID123577258
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC Name2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(Cc2ccc(CNCc3c(F)cccc3Cl)cc2)CC1
InChIInChI=1S/C25H26ClFN4O2/c26-22-4-1-5-23(27)21(22)16-28-15-18-6-8-19(9-7-18)17-30-11-13-31(14-12-30)24-20(25(32)33)3-2-10-29-24/h1-10,28H,11-17H2,(H,32,33)
InChIKeyRZYSHHZTNALFGD-UHFFFAOYSA-N
XLogP4.18
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 123577258) is 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1CCN(Cc2ccc(CNCc3c(F)cccc3Cl)cc2)CC1.
What is the InChIKey of 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is RZYSHHZTNALFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c26-22-4-1-5-23(27)21(22)16-28-15-18-6-8-19(9-7-18)17-30-11-13-31(14-12-30)24-20(25(32)33)3-2-10-29-24/h1-10,28H,11-17H2,(H,32,33).
What are the key properties of 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 468.96 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 123577258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).