sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate

C27H29F3N6O5S — CID 153367533

About sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate

sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate (PubChem CID 153367533) has the molecular formula C27H29F3N6O5S and a molecular weight of 606.63 g/mol. Its IUPAC name is sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate
• PubChem CID: 153367533
• Molecular Formula: C27H29F3N6O5S
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.19
• IUPAC Name: sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate
• SMILES: NS(=O)(=O)OC(=O)c1cccc(N(c2ccncn2)[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)n1
• InChI: InChI=1S/C27H29F3N6O5S/c28-27(29,30)40-20-6-3-5-18(15-20)19-9-10-22(23(16-19)35-13-1-2-14-35)36(24-11-12-32-17-33-24)25-8-4-7-21(34-25)26(37)41-42(31,38)39/h3-8,11-12,15,17,19,22-23H,1-2,9-10,13-14,16H2,(H2,31,38,39)/t19-,22-,23-/m0/s1
• InChIKey: PNCPTJMQTJCKTJ-VJBMBRPKSA-N
• XLogP: 4.07
• TPSA: 140.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate?

The IUPAC name of sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate (CID 153367533) is sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate.

What is the SMILES notation for sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate?

The canonical SMILES for sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate is NS(=O)(=O)OC(=O)c1cccc(N(c2ccncn2)[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)n1.

What is the InChIKey of sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate?

The InChIKey is PNCPTJMQTJCKTJ-VJBMBRPKSA-N. The full InChI is InChI=1S/C27H29F3N6O5S/c28-27(29,30)40-20-6-3-5-18(15-20)19-9-10-22(23(16-19)35-13-1-2-14-35)36(24-11-12-32-17-33-24)25-8-4-7-21(34-25)26(37)41-42(31,38)39/h3-8,11-12,15,17,19,22-23H,1-2,9-10,13-14,16H2,(H2,31,38,39)/t19-,22-,23-/m0/s1.

What are the key properties of sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate?

sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate has a molecular weight of 606.63 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 153367533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).