2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide

C30H38ClF3N4O4 — CID 153319341

About 2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide

2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 153319341) has the molecular formula C30H38ClF3N4O4 and a molecular weight of 611.11 g/mol. Its IUPAC name is 2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide
• PubChem CID: 153319341
• Molecular Formula: C30H38ClF3N4O4
• Molecular Weight: 611.11 g/mol
• Exact Mass: 610.25
• IUPAC Name: 2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide
• SMILES: COc1cccc([C@@](O)(C(=O)N(C)CCC2CC23CCN(c2ccc(C(=O)N(C)C(C)C)c(Cl)n2)CC3)C(F)(F)F)c1
• InChI: InChI=1S/C30H38ClF3N4O4/c1-19(2)37(4)26(39)23-9-10-24(35-25(23)31)38-15-12-28(13-16-38)18-21(28)11-14-36(3)27(40)29(41,30(32,33)34)20-7-6-8-22(17-20)42-5/h6-10,17,19,21,41H,11-16,18H2,1-5H3/t21?,29-/m1/s1
• InChIKey: BGLPOROLXVLKLB-NLLRYDLESA-N
• XLogP: 5.13
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.11
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide (CID 153319341) is 2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide is COc1cccc([C@@](O)(C(=O)N(C)CCC2CC23CCN(c2ccc(C(=O)N(C)C(C)C)c(Cl)n2)CC3)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide?

The InChIKey is BGLPOROLXVLKLB-NLLRYDLESA-N. The full InChI is InChI=1S/C30H38ClF3N4O4/c1-19(2)37(4)26(39)23-9-10-24(35-25(23)31)38-15-12-28(13-16-38)18-21(28)11-14-36(3)27(40)29(41,30(32,33)34)20-7-6-8-22(17-20)42-5/h6-10,17,19,21,41H,11-16,18H2,1-5H3/t21?,29-/m1/s1.

What are the key properties of 2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide?

2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 611.11 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-6-[2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 153319341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).