2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide

C36H39ClF3N5O5S — CID 148846725

About 2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide

2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide (PubChem CID 148846725) has the molecular formula C36H39ClF3N5O5S and a molecular weight of 746.25 g/mol. Its IUPAC name is 2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide
• PubChem CID: 148846725
• Molecular Formula: C36H39ClF3N5O5S
• Molecular Weight: 746.25 g/mol
• Exact Mass: 745.23
• IUPAC Name: 2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide
• SMILES: COc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc(O[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C3CCC3)nc2Cl)c(OC)c1
• InChI: InChI=1S/C36H39ClF3N5O5S/c1-44(27-8-5-9-27)29-19-24(23-6-4-7-26(18-23)36(38,39)40)11-13-30(29)50-34-15-14-32(35(37)43-34)51(46,47)45(33-16-17-41-22-42-33)21-25-10-12-28(48-2)20-31(25)49-3/h4,6-7,10,12,14-18,20,22,24,27,29-30H,5,8-9,11,13,19,21H2,1-3H3/t24-,29-,30-/m0/s1
• InChIKey: OWPVUKVZRDEPLK-YDZBWFOPSA-N
• XLogP: 7.52
• TPSA: 106.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.25
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide?

The IUPAC name of 2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide (CID 148846725) is 2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide.

What is the SMILES notation for 2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide?

The canonical SMILES for 2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc(O[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C3CCC3)nc2Cl)c(OC)c1.

What is the InChIKey of 2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide?

The InChIKey is OWPVUKVZRDEPLK-YDZBWFOPSA-N. The full InChI is InChI=1S/C36H39ClF3N5O5S/c1-44(27-8-5-9-27)29-19-24(23-6-4-7-26(18-23)36(38,39)40)11-13-30(29)50-34-15-14-32(35(37)43-34)51(46,47)45(33-16-17-41-22-42-33)21-25-10-12-28(48-2)20-31(25)49-3/h4,6-7,10,12,14-18,20,22,24,27,29-30H,5,8-9,11,13,19,21H2,1-3H3/t24-,29-,30-/m0/s1.

What are the key properties of 2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide?

2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide has a molecular weight of 746.25 g/mol, XLogP of 7.52, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 148846725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).