[5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate

About [5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate

[5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate (PubChem CID 153367507) has the molecular formula C27H28F3N5O5S and a molecular weight of 591.61 g/mol. Its IUPAC name is [5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate.

Molecular Properties

Compound Name	[5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate
PubChem CID	153367507
Molecular Formula	C27H28F3N5O5S
Molecular Weight	591.61 g/mol
Exact Mass	591.18
IUPAC Name	[5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate
SMILES	O=COc1cc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)CC2N2CCCC2)ncc1S(=O)(=O)Nc1ccncn1
InChI	InChI=1S/C27H28F3N5O5S/c28-27(29,30)20-5-3-4-18(12-20)19-6-7-22(21(13-19)35-10-1-2-11-35)40-26-14-23(39-17-36)24(15-32-26)41(37,38)34-25-8-9-31-16-33-25/h3-5,8-9,12,14-17,19,21-22H,1-2,6-7,10-11,13H2,(H,31,33,34)/t19-,21?,22-/m0/s1
InChIKey	BFGDSLIACTWCMK-LLLPINGXSA-N
XLogP	4.41
TPSA	123.61 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate?

The IUPAC name of [5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate (CID 153367507) is [5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate.

What is the SMILES notation for [5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate?

The canonical SMILES for [5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate is O=COc1cc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)CC2N2CCCC2)ncc1S(=O)(=O)Nc1ccncn1.

What is the InChIKey of [5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate?

The InChIKey is BFGDSLIACTWCMK-LLLPINGXSA-N. The full InChI is InChI=1S/C27H28F3N5O5S/c28-27(29,30)20-5-3-4-18(12-20)19-6-7-22(21(13-19)35-10-1-2-11-35)40-26-14-23(39-17-36)24(15-32-26)41(37,38)34-25-8-9-31-16-33-25/h3-5,8-9,12,14-17,19,21-22H,1-2,6-7,10-11,13H2,(H,31,33,34)/t19-,21?,22-/m0/s1.

What are the key properties of [5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate?

[5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate has a molecular weight of 591.61 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate is sourced from PubChem (CID 153367507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).