[3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C22H25F3N6O4S — CID 123507266

IUPAC[3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OCC1CCC(Nc2ncncc2C(O)c2ccn(Cc3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C22H25F3N6O4S/c23-22(24,25)16-3-1-2-14(8-16)11-31-7-6-19(30-31)20(32)18-10-27-13-28-21(18)29-17-5-4-15(9-17)12-35-36(26,33)34/h1-3,6-8,10,13,15,17,20,32H,4-5,9,11-12H2,(H2,26,33,34)(H,27,28,29)
InChIKeyHBNOAKNSLDZKGM-UHFFFAOYSA-N
MW526.54 g/mol
LogP2.62
Rot. Bonds9

About [3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 123507266) has the molecular formula C22H25F3N6O4S and a molecular weight of 526.54 g/mol. Its IUPAC name is [3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID123507266
Molecular FormulaC22H25F3N6O4S
Molecular Weight526.54 g/mol
Exact Mass526.16
IUPAC Name[3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OCC1CCC(Nc2ncncc2C(O)c2ccn(Cc3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C22H25F3N6O4S/c23-22(24,25)16-3-1-2-14(8-16)11-31-7-6-19(30-31)20(32)18-10-27-13-28-21(18)29-17-5-4-15(9-17)12-35-36(26,33)34/h1-3,6-8,10,13,15,17,20,32H,4-5,9,11-12H2,(H2,26,33,34)(H,27,28,29)
InChIKeyHBNOAKNSLDZKGM-UHFFFAOYSA-N
XLogP2.62
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 123507266) is [3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OCC1CCC(Nc2ncncc2C(O)c2ccn(Cc3cccc(C(F)(F)F)c3)n2)C1.
What is the InChIKey of [3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is HBNOAKNSLDZKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O4S/c23-22(24,25)16-3-1-2-14(8-16)11-31-7-6-19(30-31)20(32)18-10-27-13-28-21(18)29-17-5-4-15(9-17)12-35-36(26,33)34/h1-3,6-8,10,13,15,17,20,32H,4-5,9,11-12H2,(H2,26,33,34)(H,27,28,29).
What are the key properties of [3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 526.54 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 123507266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).