[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)quinolin-8-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate

C22H21F3N6O5S — CID 71715316

IUPAC[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)quinolin-8-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)c5cccnc45)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H21F3N6O5S/c23-22(24,25)14-4-3-13(19-12(14)2-1-6-28-19)15-9-18-27-7-5-17(31(18)30-15)29-16-8-11(20(32)21(16)33)10-36-37(26,34)35/h1-7,9,11,16,20-21,29,32-33H,8,10H2,(H2,26,34,35)/t11-,16-,20-,21+/m1/s1
InChIKeyPGJLCNBZMUBZPQ-NTPMGQCNSA-N
MW538.51 g/mol
LogP1.71
Rot. Bonds6

About [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)quinolin-8-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)quinolin-8-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 71715316) has the molecular formula C22H21F3N6O5S and a molecular weight of 538.51 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)quinolin-8-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)quinolin-8-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID71715316
Molecular FormulaC22H21F3N6O5S
Molecular Weight538.51 g/mol
Exact Mass538.12
IUPAC Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)quinolin-8-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)c5cccnc45)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H21F3N6O5S/c23-22(24,25)14-4-3-13(19-12(14)2-1-6-28-19)15-9-18-27-7-5-17(31(18)30-15)29-16-8-11(20(32)21(16)33)10-36-37(26,34)35/h1-7,9,11,16,20-21,29,32-33H,8,10H2,(H2,26,34,35)/t11-,16-,20-,21+/m1/s1
InChIKeyPGJLCNBZMUBZPQ-NTPMGQCNSA-N
XLogP1.71
TPSA164.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)quinolin-8-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)quinolin-8-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)quinolin-8-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate (CID 71715316) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)quinolin-8-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)quinolin-8-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)quinolin-8-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)c5cccnc45)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)quinolin-8-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is PGJLCNBZMUBZPQ-NTPMGQCNSA-N. The full InChI is InChI=1S/C22H21F3N6O5S/c23-22(24,25)14-4-3-13(19-12(14)2-1-6-28-19)15-9-18-27-7-5-17(31(18)30-15)29-16-8-11(20(32)21(16)33)10-36-37(26,34)35/h1-7,9,11,16,20-21,29,32-33H,8,10H2,(H2,26,34,35)/t11-,16-,20-,21+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)quinolin-8-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[5-(trifluoromethyl)quinolin-8-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 538.51 g/mol, XLogP of 1.71, 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)quinolin-8-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 71715316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).