2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid

C21H19ClN2O2 — CID 162663752

IUPAC2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C21H19ClN2O2/c1-21(2,20(25)26)16-5-3-4-14(10-16)15-11-18(19(23)24-12-15)13-6-8-17(22)9-7-13/h3-12H,1-2H3,(H2,23,24)(H,25,26)
InChIKeyQENLTBVPZZXVOC-UHFFFAOYSA-N
MW366.85 g/mol
LogP5.01
Rot. Bonds4

About 2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid

2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid (PubChem CID 162663752) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid
PubChem CID162663752
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C21H19ClN2O2/c1-21(2,20(25)26)16-5-3-4-14(10-16)15-11-18(19(23)24-12-15)13-6-8-17(22)9-7-13/h3-12H,1-2H3,(H2,23,24)(H,25,26)
InChIKeyQENLTBVPZZXVOC-UHFFFAOYSA-N
XLogP5.01
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.85
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid (CID 162663752) is 2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid?
The InChIKey is QENLTBVPZZXVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-21(2,20(25)26)16-5-3-4-14(10-16)15-11-18(19(23)24-12-15)13-6-8-17(22)9-7-13/h3-12H,1-2H3,(H2,23,24)(H,25,26).
What are the key properties of 2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid?
2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid has a molecular weight of 366.85 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 162663752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).