2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid

C28H32ClFN2O4 — CID 87259364

About 2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid

2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 87259364) has the molecular formula C28H32ClFN2O4 and a molecular weight of 515.03 g/mol. Its IUPAC name is 2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid
• PubChem CID: 87259364
• Molecular Formula: C28H32ClFN2O4
• Molecular Weight: 515.03 g/mol
• Exact Mass: 514.20
• IUPAC Name: 2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid
• SMILES: Cc1ccc(CC(C)(C)NC[C@H](O)COC(C)c2ccccc2-c2ccc(C(=O)O)c(Cl)n2)cc1F
• InChI: InChI=1S/C28H32ClFN2O4/c1-17-9-10-19(13-24(17)30)14-28(3,4)31-15-20(33)16-36-18(2)21-7-5-6-8-22(21)25-12-11-23(27(34)35)26(29)32-25/h5-13,18,20,31,33H,14-16H2,1-4H3,(H,34,35)/t18?,20-/m0/s1
• InChIKey: UCNFIIMEMLFCRT-IJHRGXPZSA-N
• XLogP: 5.60
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.03
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid (CID 87259364) is 2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid is Cc1ccc(CC(C)(C)NC[C@H](O)COC(C)c2ccccc2-c2ccc(C(=O)O)c(Cl)n2)cc1F.

What is the InChIKey of 2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid?

The InChIKey is UCNFIIMEMLFCRT-IJHRGXPZSA-N. The full InChI is InChI=1S/C28H32ClFN2O4/c1-17-9-10-19(13-24(17)30)14-28(3,4)31-15-20(33)16-36-18(2)21-7-5-6-8-22(21)25-12-11-23(27(34)35)26(29)32-25/h5-13,18,20,31,33H,14-16H2,1-4H3,(H,34,35)/t18?,20-/m0/s1.

What are the key properties of 2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid?

2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 515.03 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 87259364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).