[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate

C23H24F3N5O5S — CID 150368119

About [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate

[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate (PubChem CID 150368119) has the molecular formula C23H24F3N5O5S and a molecular weight of 539.54 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
• PubChem CID: 150368119
• Molecular Formula: C23H24F3N5O5S
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.15
• IUPAC Name: [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
• SMILES: CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(C(F)(F)F)c3)c2)C[C@@H]1O
• InChI: InChI=1S/C23H24F3N5O5S/c1-27-37(34,35)36-20-9-17(8-19(20)32)30-22-18(10-28-13-29-22)21(33)15-5-6-31(12-15)11-14-3-2-4-16(7-14)23(24,25)26/h2-7,10,12-13,17,19-20,27,32H,8-9,11H2,1H3,(H,28,29,30)/t17-,19+,20-/m1/s1
• InChIKey: GXDNBUAJKSZPIE-YZGWKJHDSA-N
• XLogP: 2.36
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?

The IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate (CID 150368119) is [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate.

What is the SMILES notation for [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?

The canonical SMILES for [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(C(F)(F)F)c3)c2)C[C@@H]1O.

What is the InChIKey of [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?

The InChIKey is GXDNBUAJKSZPIE-YZGWKJHDSA-N. The full InChI is InChI=1S/C23H24F3N5O5S/c1-27-37(34,35)36-20-9-17(8-19(20)32)30-22-18(10-28-13-29-22)21(33)15-5-6-31(12-15)11-14-3-2-4-16(7-14)23(24,25)26/h2-7,10,12-13,17,19-20,27,32H,8-9,11H2,1H3,(H,28,29,30)/t17-,19+,20-/m1/s1.

What are the key properties of [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?

[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate has a molecular weight of 539.54 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate is sourced from PubChem (CID 150368119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).