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

C30H36ClFN4O2 — CID 67322725

IUPAC2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
SMILESCCN(Cc1cccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)c1)Cc1c(F)cccc1Cl
InChIInChI=1S/C30H36ClFN4O2/c1-4-34(20-25-26(31)9-6-10-27(25)32)18-22-7-5-8-23(17-22)19-35-13-15-36(16-14-35)29-28(30(37)38)24(21(2)3)11-12-33-29/h5-12,17,21H,4,13-16,18-20H2,1-3H3,(H,37,38)
InChIKeyUWBBNKNWILUKGV-UHFFFAOYSA-N
MW539.10 g/mol
LogP6.04
Rot. Bonds10

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

2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 67322725) has the molecular formula C30H36ClFN4O2 and a molecular weight of 539.10 g/mol. Its IUPAC name is 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
PubChem CID67322725
Molecular FormulaC30H36ClFN4O2
Molecular Weight539.10 g/mol
Exact Mass538.25
IUPAC Name2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
SMILESCCN(Cc1cccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)c1)Cc1c(F)cccc1Cl
InChIInChI=1S/C30H36ClFN4O2/c1-4-34(20-25-26(31)9-6-10-27(25)32)18-22-7-5-8-23(17-22)19-35-13-15-36(16-14-35)29-28(30(37)38)24(21(2)3)11-12-33-29/h5-12,17,21H,4,13-16,18-20H2,1-3H3,(H,37,38)
InChIKeyUWBBNKNWILUKGV-UHFFFAOYSA-N
XLogP6.04
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid (CID 67322725) is 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid is CCN(Cc1cccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)c1)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is UWBBNKNWILUKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN4O2/c1-4-34(20-25-26(31)9-6-10-27(25)32)18-22-7-5-8-23(17-22)19-35-13-15-36(16-14-35)29-28(30(37)38)24(21(2)3)11-12-33-29/h5-12,17,21H,4,13-16,18-20H2,1-3H3,(H,37,38).
What are the key properties of 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 539.10 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 67322725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).