2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid

C29H37ClFN5O2 — CID 71223843

About 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid

2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid (PubChem CID 71223843) has the molecular formula C29H37ClFN5O2 and a molecular weight of 542.10 g/mol. Its IUPAC name is 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid
• PubChem CID: 71223843
• Molecular Formula: C29H37ClFN5O2
• Molecular Weight: 542.10 g/mol
• Exact Mass: 541.26
• IUPAC Name: 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid
• SMILES: CCN(Cc1ccc(CN2CCN(C3C(C(=O)O)=CC=CN3C(C)C)CC2)cn1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C29H37ClFN5O2/c1-4-33(20-25-26(30)8-5-9-27(25)31)19-23-11-10-22(17-32-23)18-34-13-15-35(16-14-34)28-24(29(37)38)7-6-12-36(28)21(2)3/h5-12,17,21,28H,4,13-16,18-20H2,1-3H3,(H,37,38)
• InChIKey: KOPUBADKVWHCBU-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.10
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid?

The IUPAC name of 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid (CID 71223843) is 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid?

The canonical SMILES for 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid is CCN(Cc1ccc(CN2CCN(C3C(C(=O)O)=CC=CN3C(C)C)CC2)cn1)Cc1c(F)cccc1Cl.

What is the InChIKey of 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid?

The InChIKey is KOPUBADKVWHCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClFN5O2/c1-4-33(20-25-26(30)8-5-9-27(25)31)19-23-11-10-22(17-32-23)18-34-13-15-35(16-14-34)28-24(29(37)38)7-6-12-36(28)21(2)3/h5-12,17,21,28H,4,13-16,18-20H2,1-3H3,(H,37,38).

What are the key properties of 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid?

2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid has a molecular weight of 542.10 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71223843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).