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

C24H34FIN3O2S- — CID 172512450

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

propyliodanuidyl N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 172512450) has the molecular formula C24H34FIN3O2S- and a molecular weight of 574.52 g/mol. Its IUPAC name is propyliodanuidyl N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: propyliodanuidyl N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 172512450
• Molecular Formula: C24H34FIN3O2S-
• Molecular Weight: 574.52 g/mol
• Exact Mass: 574.14
• IUPAC Name: propyliodanuidyl N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: CCC[I-]OC(=O)NCC1(CCc2ccc(F)s2)CCN(C(C)(C)c2ccc(C)nc2)C1
• InChI: InChI=1S/C24H34FIN3O2S/c1-5-13-26-31-22(30)28-16-24(11-10-20-8-9-21(25)32-20)12-14-29(17-24)23(3,4)19-7-6-18(2)27-15-19/h6-9,15H,5,10-14,16-17H2,1-4H3,(H,28,30)/q-1
• InChIKey: ODEKLDHKVYFLNW-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of propyliodanuidyl N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate (CID 172512450) is propyliodanuidyl N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate.

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

The canonical SMILES for propyliodanuidyl N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate is CCC[I-]OC(=O)NCC1(CCc2ccc(F)s2)CCN(C(C)(C)c2ccc(C)nc2)C1.

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

The InChIKey is ODEKLDHKVYFLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FIN3O2S/c1-5-13-26-31-22(30)28-16-24(11-10-20-8-9-21(25)32-20)12-14-29(17-24)23(3,4)19-7-6-18(2)27-15-19/h6-9,15H,5,10-14,16-17H2,1-4H3,(H,28,30)/q-1.

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

propyliodanuidyl N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 574.52 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyliodanuidyl N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 172512450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).