2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide

C28H36F2N4O3S — CID 170178590

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide (PubChem CID 170178590) has the molecular formula C28H36F2N4O3S and a molecular weight of 546.68 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
• PubChem CID: 170178590
• Molecular Formula: C28H36F2N4O3S
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.25
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
• SMILES: CC1(F)CCN(c2cc(NC(=O)c3ccc(SNCCO)cc3N3CCC4(CC3)CC4)ccc2OCF)C1
• InChI: InChI=1S/C28H36F2N4O3S/c1-27(30)8-12-34(18-27)24-16-20(2-5-25(24)37-19-29)32-26(36)22-4-3-21(38-31-11-15-35)17-23(22)33-13-9-28(6-7-28)10-14-33/h2-5,16-17,31,35H,6-15,18-19H2,1H3,(H,32,36)
• InChIKey: WXKSZBUAMMTHLQ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 77.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide (CID 170178590) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide is CC1(F)CCN(c2cc(NC(=O)c3ccc(SNCCO)cc3N3CCC4(CC3)CC4)ccc2OCF)C1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?

The InChIKey is WXKSZBUAMMTHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O3S/c1-27(30)8-12-34(18-27)24-16-20(2-5-25(24)37-19-29)32-26(36)22-4-3-21(38-31-11-15-35)17-23(22)33-13-9-28(6-7-28)10-14-33/h2-5,16-17,31,35H,6-15,18-19H2,1H3,(H,32,36).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide has a molecular weight of 546.68 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide is sourced from PubChem (CID 170178590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).