cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine

C23H34F3N3O2Si — CID 68683315

About cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine

cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine (PubChem CID 68683315) has the molecular formula C23H34F3N3O2Si and a molecular weight of 469.62 g/mol. Its IUPAC name is cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine.

Molecular Properties

• Compound Name: cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
• PubChem CID: 68683315
• Molecular Formula: C23H34F3N3O2Si
• Molecular Weight: 469.62 g/mol
• Exact Mass: 469.24
• IUPAC Name: cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
• SMILES: COCc1c(CN[C@H]2CC[C@@H](F)C2)nn(COCC[Si](C)(C)C)c1-c1cc(F)cc(F)c1
• InChI: InChI=1S/C23H34F3N3O2Si/c1-30-14-21-22(13-27-20-6-5-17(24)12-20)28-29(15-31-7-8-32(2,3)4)23(21)16-9-18(25)11-19(26)10-16/h9-11,17,20,27H,5-8,12-15H2,1-4H3/t17-,20+/m1/s1
• InChIKey: CJJIUHRSDUYSEK-XLIONFOSSA-N
• XLogP: 5.27
• TPSA: 48.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.62
LogP ≤ 5	5.27
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?

The IUPAC name of cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine (CID 68683315) is cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine.

What is the SMILES notation for cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?

The canonical SMILES for cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine is COCc1c(CN[C@H]2CC[C@@H](F)C2)nn(COCC[Si](C)(C)C)c1-c1cc(F)cc(F)c1.

What is the InChIKey of cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?

The InChIKey is CJJIUHRSDUYSEK-XLIONFOSSA-N. The full InChI is InChI=1S/C23H34F3N3O2Si/c1-30-14-21-22(13-27-20-6-5-17(24)12-20)28-29(15-31-7-8-32(2,3)4)23(21)16-9-18(25)11-19(26)10-16/h9-11,17,20,27H,5-8,12-15H2,1-4H3/t17-,20+/m1/s1.

What are the key properties of cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?

cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine has a molecular weight of 469.62 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine is sourced from PubChem (CID 68683315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).