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

C19H20F3N5O6S — CID 71715372

IUPAC[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(OC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H20F3N5O6S/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1
InChIKeyVDKQLCNDZXRJOC-DGWLBADLSA-N
MW503.46 g/mol
LogP1.04
Rot. Bonds7

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

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 71715372) has the molecular formula C19H20F3N5O6S and a molecular weight of 503.46 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID71715372
Molecular FormulaC19H20F3N5O6S
Molecular Weight503.46 g/mol
Exact Mass503.11
IUPAC Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(OC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H20F3N5O6S/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1
InChIKeyVDKQLCNDZXRJOC-DGWLBADLSA-N
XLogP1.04
TPSA161.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethoxy)phenyl]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-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate (CID 71715372) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethoxy)phenyl]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-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(OC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is VDKQLCNDZXRJOC-DGWLBADLSA-N. The full InChI is InChI=1S/C19H20F3N5O6S/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 503.46 g/mol, XLogP of 1.04, 7 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-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 71715372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).