7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine

C23H25ClFN3OS — CID 155004889

About 7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine

7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine (PubChem CID 155004889) has the molecular formula C23H25ClFN3OS and a molecular weight of 450.02 g/mol. Its IUPAC name is 7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine
• PubChem CID: 155004889
• Molecular Formula: C23H25ClFN3OS
• Molecular Weight: 450.02 g/mol
• Exact Mass: 449.16
• IUPAC Name: 7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine
• SMILES: [2H]C1([2H])CN(Cc2cc3nccc(-c4cc(Cl)cc(C)c4O[C@@H]4CNC[C@@H]4F)c3s2)CC1([2H])[2H]
• InChI: InChI=1S/C23H25ClFN3OS/c1-14-8-15(24)9-18(22(14)29-21-12-26-11-19(21)25)17-4-5-27-20-10-16(30-23(17)20)13-28-6-2-3-7-28/h4-5,8-10,19,21,26H,2-3,6-7,11-13H2,1H3/t19-,21+/m0/s1/i2D2,3D2
• InChIKey: DZZBCTNQVWUUAQ-UFWZLGKYSA-N
• XLogP: 5.21
• TPSA: 37.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.02
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine?

The IUPAC name of 7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine (CID 155004889) is 7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine.

What is the SMILES notation for 7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine?

The canonical SMILES for 7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine is [2H]C1([2H])CN(Cc2cc3nccc(-c4cc(Cl)cc(C)c4O[C@@H]4CNC[C@@H]4F)c3s2)CC1([2H])[2H].

What is the InChIKey of 7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine?

The InChIKey is DZZBCTNQVWUUAQ-UFWZLGKYSA-N. The full InChI is InChI=1S/C23H25ClFN3OS/c1-14-8-15(24)9-18(22(14)29-21-12-26-11-19(21)25)17-4-5-27-20-10-16(30-23(17)20)13-28-6-2-3-7-28/h4-5,8-10,19,21,26H,2-3,6-7,11-13H2,1H3/t19-,21+/m0/s1/i2D2,3D2.

What are the key properties of 7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine?

7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine has a molecular weight of 450.02 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine is sourced from PubChem (CID 155004889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).