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

C28H33FN4O2 — CID 67322505

IUPAC2-[4-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1ccnc(N2CCN(Cc3ccc(CNCc4ccccc4F)cc3)CC2)c1C(=O)O
InChIInChI=1S/C28H33FN4O2/c1-20(2)24-11-12-31-27(26(24)28(34)35)33-15-13-32(14-16-33)19-22-9-7-21(8-10-22)17-30-18-23-5-3-4-6-25(23)29/h3-12,20,30H,13-19H2,1-2H3,(H,34,35)
InChIKeyGYXNXXYDJOQYRN-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.65
Rot. Bonds9

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

2-[4-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 67322505) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[4-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
PubChem CID67322505
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Name2-[4-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1ccnc(N2CCN(Cc3ccc(CNCc4ccccc4F)cc3)CC2)c1C(=O)O
InChIInChI=1S/C28H33FN4O2/c1-20(2)24-11-12-31-27(26(24)28(34)35)33-15-13-32(14-16-33)19-22-9-7-21(8-10-22)17-30-18-23-5-3-4-6-25(23)29/h3-12,20,30H,13-19H2,1-2H3,(H,34,35)
InChIKeyGYXNXXYDJOQYRN-UHFFFAOYSA-N
XLogP4.65
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.65
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-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid (CID 67322505) is 2-[4-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid is CC(C)c1ccnc(N2CCN(Cc3ccc(CNCc4ccccc4F)cc3)CC2)c1C(=O)O.
What is the InChIKey of 2-[4-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is GYXNXXYDJOQYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-20(2)24-11-12-31-27(26(24)28(34)35)33-15-13-32(14-16-33)19-22-9-7-21(8-10-22)17-30-18-23-5-3-4-6-25(23)29/h3-12,20,30H,13-19H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
2-[4-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 476.60 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 67322505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).