2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid

C21H17Cl2F3N4O4 — CID 59508589

About 2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 59508589) has the molecular formula C21H17Cl2F3N4O4 and a molecular weight of 517.29 g/mol. Its IUPAC name is 2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid
• PubChem CID: 59508589
• Molecular Formula: C21H17Cl2F3N4O4
• Molecular Weight: 517.29 g/mol
• Exact Mass: 516.06
• IUPAC Name: 2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid
• SMILES: C[C@H](c1ccc(C(=O)Nc2ccn(CC(=O)O)n2)cc1Cl)[C@@](O)(c1ccnc(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C21H17Cl2F3N4O4/c1-11(20(34,21(24,25)26)13-4-6-27-16(23)9-13)14-3-2-12(8-15(14)22)19(33)28-17-5-7-30(29-17)10-18(31)32/h2-9,11,34H,10H2,1H3,(H,31,32)(H,28,29,33)/t11-,20-/m1/s1
• InChIKey: UVISGVXGUVAIBT-BIBXISHDSA-N
• XLogP: 4.48
• TPSA: 117.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.29
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid (CID 59508589) is 2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid is C[C@H](c1ccc(C(=O)Nc2ccn(CC(=O)O)n2)cc1Cl)[C@@](O)(c1ccnc(Cl)c1)C(F)(F)F.

What is the InChIKey of 2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid?

The InChIKey is UVISGVXGUVAIBT-BIBXISHDSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O4/c1-11(20(34,21(24,25)26)13-4-6-27-16(23)9-13)14-3-2-12(8-15(14)22)19(33)28-17-5-7-30(29-17)10-18(31)32/h2-9,11,34H,10H2,1H3,(H,31,32)(H,28,29,33)/t11-,20-/m1/s1.

What are the key properties of 2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid?

2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 517.29 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 59508589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).