2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid

C23H23F3N4O5 — CID 25110898

About 2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid

2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid (PubChem CID 25110898) has the molecular formula C23H23F3N4O5 and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid
• PubChem CID: 25110898
• Molecular Formula: C23H23F3N4O5
• Molecular Weight: 492.45 g/mol
• Exact Mass: 492.16
• IUPAC Name: 2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid
• SMILES: N[C@@H](CC(=O)N1N=CCC1C(=O)NCc1ccc(OCC(=O)O)cc1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C23H23F3N4O5/c24-17-10-19(26)18(25)8-14(17)7-15(27)9-21(31)30-20(5-6-29-30)23(34)28-11-13-1-3-16(4-2-13)35-12-22(32)33/h1-4,6,8,10,15,20H,5,7,9,11-12,27H2,(H,28,34)(H,32,33)/t15-,20?/m1/s1
• InChIKey: BBEUIQGLDCVUCH-IWPPFLRJSA-N
• XLogP: 1.73
• TPSA: 134.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.45
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid (CID 25110898) is 2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid is N[C@@H](CC(=O)N1N=CCC1C(=O)NCc1ccc(OCC(=O)O)cc1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid?

The InChIKey is BBEUIQGLDCVUCH-IWPPFLRJSA-N. The full InChI is InChI=1S/C23H23F3N4O5/c24-17-10-19(26)18(25)8-14(17)7-15(27)9-21(31)30-20(5-6-29-30)23(34)28-11-13-1-3-16(4-2-13)35-12-22(32)33/h1-4,6,8,10,15,20H,5,7,9,11-12,27H2,(H,28,34)(H,32,33)/t15-,20?/m1/s1.

What are the key properties of 2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid?

2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 492.45 g/mol, XLogP of 1.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 25110898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).