[(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate

C29H31FN2O5S — CID 58474519

About [(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate

[(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate (PubChem CID 58474519) has the molecular formula C29H31FN2O5S and a molecular weight of 538.64 g/mol. Its IUPAC name is [(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 58474519
• Molecular Formula: C29H31FN2O5S
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.19
• IUPAC Name: [(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)O[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)C1
• InChI: InChI=1S/C29H31FN2O5S/c1-29(2,3)28(35)36-20-9-11-32(16-20)27(34)25-15-22-26(38-25)24(8-10-31-22)37-23-7-6-18(14-21(23)30)13-19(33)12-17-4-5-17/h6-8,10,14-15,17,20H,4-5,9,11-13,16H2,1-3H3/t20-/m1/s1
• InChIKey: CYPVLBOZRDBCIK-HXUWFJFHSA-N
• XLogP: 5.94
• TPSA: 85.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate (CID 58474519) is [(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)C1.

What is the InChIKey of [(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate?

The InChIKey is CYPVLBOZRDBCIK-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H31FN2O5S/c1-29(2,3)28(35)36-20-9-11-32(16-20)27(34)25-15-22-26(38-25)24(8-10-31-22)37-23-7-6-18(14-21(23)30)13-19(33)12-17-4-5-17/h6-8,10,14-15,17,20H,4-5,9,11-13,16H2,1-3H3/t20-/m1/s1.

What are the key properties of [(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate?

[(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 538.64 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58474519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).