[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate

C17H18F3N5O5S2 — CID 71715212

IUPAC[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc(C(F)(F)F)s4)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18F3N5O5S2/c18-17(19,20)12-2-1-11(31-12)9-6-14-22-4-3-13(25(14)24-9)23-10-5-8(15(26)16(10)27)7-30-32(21,28)29/h1-4,6,8,10,15-16,23,26-27H,5,7H2,(H2,21,28,29)/t8-,10-,15-,16+/m1/s1
InChIKeyOLUBTRMMTMIAJS-UZBOYFSQSA-N
MW493.49 g/mol
LogP1.22
Rot. Bonds6

About [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 71715212) has the molecular formula C17H18F3N5O5S2 and a molecular weight of 493.49 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID71715212
Molecular FormulaC17H18F3N5O5S2
Molecular Weight493.49 g/mol
Exact Mass493.07
IUPAC Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc(C(F)(F)F)s4)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18F3N5O5S2/c18-17(19,20)12-2-1-11(31-12)9-6-14-22-4-3-13(25(14)24-9)23-10-5-8(15(26)16(10)27)7-30-32(21,28)29/h1-4,6,8,10,15-16,23,26-27H,5,7H2,(H2,21,28,29)/t8-,10-,15-,16+/m1/s1
InChIKeyOLUBTRMMTMIAJS-UZBOYFSQSA-N
XLogP1.22
TPSA152.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate (CID 71715212) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc(C(F)(F)F)s4)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is OLUBTRMMTMIAJS-UZBOYFSQSA-N. The full InChI is InChI=1S/C17H18F3N5O5S2/c18-17(19,20)12-2-1-11(31-12)9-6-14-22-4-3-13(25(14)24-9)23-10-5-8(15(26)16(10)27)7-30-32(21,28)29/h1-4,6,8,10,15-16,23,26-27H,5,7H2,(H2,21,28,29)/t8-,10-,15-,16+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 493.49 g/mol, XLogP of 1.22, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 71715212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).