(2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid

C22H21ClF2N4O3 — CID 118280470

About (2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid

(2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid (PubChem CID 118280470) has the molecular formula C22H21ClF2N4O3 and a molecular weight of 462.88 g/mol. Its IUPAC name is (2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid
• PubChem CID: 118280470
• Molecular Formula: C22H21ClF2N4O3
• Molecular Weight: 462.88 g/mol
• Exact Mass: 462.13
• IUPAC Name: (2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid
• SMILES: Cc1[nH]nc(C(=O)NC(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](N)C(=O)O)c1F
• InChI: InChI=1S/C22H21ClF2N4O3/c1-11-19(25)20(29-28-11)21(30)27-15(10-18(26)22(31)32)8-12-2-4-13(5-3-12)16-9-14(23)6-7-17(16)24/h2-7,9,15,18H,8,10,26H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t15?,18-/m1/s1
• InChIKey: GNLPWMXTXQQLPL-KPMSDPLLSA-N
• XLogP: 3.46
• TPSA: 121.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.88
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid?

The IUPAC name of (2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid (CID 118280470) is (2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid.

What is the SMILES notation for (2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid?

The canonical SMILES for (2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid is Cc1[nH]nc(C(=O)NC(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](N)C(=O)O)c1F.

What is the InChIKey of (2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid?

The InChIKey is GNLPWMXTXQQLPL-KPMSDPLLSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3/c1-11-19(25)20(29-28-11)21(30)27-15(10-18(26)22(31)32)8-12-2-4-13(5-3-12)16-9-14(23)6-7-17(16)24/h2-7,9,15,18H,8,10,26H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t15?,18-/m1/s1.

What are the key properties of (2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid?

(2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid has a molecular weight of 462.88 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 118280470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).