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

C27H30F3N3O2S — CID 162430389

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

phenyl N-[difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 162430389) has the molecular formula C27H30F3N3O2S and a molecular weight of 517.62 g/mol. Its IUPAC name is phenyl N-[difluoro-[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: phenyl N-[difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 162430389
• Molecular Formula: C27H30F3N3O2S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.20
• IUPAC Name: phenyl N-[difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(C(F)(F)NC(=O)Oc3ccccc3)C2)cn1
• InChI: InChI=1S/C27H30F3N3O2S/c1-19-9-10-20(17-31-19)25(2,3)33-16-15-26(18-33,14-13-22-11-12-23(28)36-22)27(29,30)32-24(34)35-21-7-5-4-6-8-21/h4-12,17H,13-16,18H2,1-3H3,(H,32,34)
• InChIKey: MWCPCGYWGWKGNH-UHFFFAOYSA-N
• XLogP: 6.53
• 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	517.62
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl N-[difluoro-[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 phenyl N-[difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate (CID 162430389) is phenyl N-[difluoro-[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 phenyl N-[difluoro-[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 phenyl N-[difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate is Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(C(F)(F)NC(=O)Oc3ccccc3)C2)cn1.

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

The InChIKey is MWCPCGYWGWKGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O2S/c1-19-9-10-20(17-31-19)25(2,3)33-16-15-26(18-33,14-13-22-11-12-23(28)36-22)27(29,30)32-24(34)35-21-7-5-4-6-8-21/h4-12,17H,13-16,18H2,1-3H3,(H,32,34).

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

phenyl N-[difluoro-[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 517.62 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[difluoro-[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 162430389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).