2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate

C29H36FN3O2S — CID 162430371

About 2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate

2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate (PubChem CID 162430371) has the molecular formula C29H36FN3O2S and a molecular weight of 509.69 g/mol. Its IUPAC name is 2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate.

Molecular Properties

• Compound Name: 2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate
• PubChem CID: 162430371
• Molecular Formula: C29H36FN3O2S
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.25
• IUPAC Name: 2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate
• SMILES: Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(C(C)(C)OC(=O)Nc3ccccc3)C2)cn1
• InChI: InChI=1S/C29H36FN3O2S/c1-21-11-12-22(19-31-21)27(2,3)33-18-17-29(20-33,16-15-24-13-14-25(30)36-24)28(4,5)35-26(34)32-23-9-7-6-8-10-23/h6-14,19H,15-18,20H2,1-5H3,(H,32,34)
• InChIKey: LXVHUAGSPZAVSQ-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate?

The IUPAC name of 2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate (CID 162430371) is 2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate.

What is the SMILES notation for 2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate?

The canonical SMILES for 2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate is Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(C(C)(C)OC(=O)Nc3ccccc3)C2)cn1.

What is the InChIKey of 2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate?

The InChIKey is LXVHUAGSPZAVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O2S/c1-21-11-12-22(19-31-21)27(2,3)33-18-17-29(20-33,16-15-24-13-14-25(30)36-24)28(4,5)35-26(34)32-23-9-7-6-8-10-23/h6-14,19H,15-18,20H2,1-5H3,(H,32,34).

What are the key properties of 2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate?

2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate has a molecular weight of 509.69 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate is sourced from PubChem (CID 162430371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).