5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

C21H21ClF2IN5O2 — CID 135192931

About 5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 135192931) has the molecular formula C21H21ClF2IN5O2 and a molecular weight of 575.79 g/mol. Its IUPAC name is 5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

• Compound Name: 5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
• PubChem CID: 135192931
• Molecular Formula: C21H21ClF2IN5O2
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.04
• IUPAC Name: 5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
• SMILES: COc1ccc(-n2c(COCCF)nnc2N2CC[C@@](I)(c3ccc(F)cc3Cl)C2)cn1
• InChI: InChI=1S/C21H21ClF2IN5O2/c1-31-19-5-3-15(11-26-19)30-18(12-32-9-7-23)27-28-20(30)29-8-6-21(25,13-29)16-4-2-14(24)10-17(16)22/h2-5,10-11H,6-9,12-13H2,1H3/t21-/m0/s1
• InChIKey: WNEARLKQVHMLSX-NRFANRHFSA-N
• XLogP: 4.49
• TPSA: 65.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?

The IUPAC name of 5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 135192931) is 5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

What is the SMILES notation for 5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?

The canonical SMILES for 5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is COc1ccc(-n2c(COCCF)nnc2N2CC[C@@](I)(c3ccc(F)cc3Cl)C2)cn1.

What is the InChIKey of 5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?

The InChIKey is WNEARLKQVHMLSX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21ClF2IN5O2/c1-31-19-5-3-15(11-26-19)30-18(12-32-9-7-23)27-28-20(30)29-8-6-21(25,13-29)16-4-2-14(24)10-17(16)22/h2-5,10-11H,6-9,12-13H2,1H3/t21-/m0/s1.

What are the key properties of 5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?

5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 575.79 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 135192931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).