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

C25H36FN3O2S — CID 175820635

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

[(1S)-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate (PubChem CID 175820635) has the molecular formula C25H36FN3O2S and a molecular weight of 461.65 g/mol. Its IUPAC name is [(1S)-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1S)-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate
• PubChem CID: 175820635
• Molecular Formula: C25H36FN3O2S
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.25
• IUPAC Name: [(1S)-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate
• SMILES: Cc1ccc(C(C)(C)N2CC[C@@](CCc3ccc(F)s3)([C@H](C)OC(=O)NC(C)C)C2)cn1
• InChI: InChI=1S/C25H36FN3O2S/c1-17(2)28-23(30)31-19(4)25(12-11-21-9-10-22(26)32-21)13-14-29(16-25)24(5,6)20-8-7-18(3)27-15-20/h7-10,15,17,19H,11-14,16H2,1-6H3,(H,28,30)/t19-,25+/m0/s1
• InChIKey: SJBZQGHARFXCFX-UQBPGWFLSA-N
• XLogP: 5.67
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate (CID 175820635) is [(1S)-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate.

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

The canonical SMILES for [(1S)-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate is Cc1ccc(C(C)(C)N2CC[C@@](CCc3ccc(F)s3)([C@H](C)OC(=O)NC(C)C)C2)cn1.

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

The InChIKey is SJBZQGHARFXCFX-UQBPGWFLSA-N. The full InChI is InChI=1S/C25H36FN3O2S/c1-17(2)28-23(30)31-19(4)25(12-11-21-9-10-22(26)32-21)13-14-29(16-25)24(5,6)20-8-7-18(3)27-15-20/h7-10,15,17,19H,11-14,16H2,1-6H3,(H,28,30)/t19-,25+/m0/s1.

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

[(1S)-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate has a molecular weight of 461.65 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 175820635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).