[(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

C19H19ClF3N5O5S — CID 71715266

IUPAC[(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(C(F)(F)F)ccc4Cl)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H19ClF3N5O5S/c20-12-2-1-10(19(21,22)23)6-11(12)13-7-16-25-4-3-15(28(16)27-13)26-14-5-9(17(29)18(14)30)8-33-34(24,31)32/h1-4,6-7,9,14,17-18,26,29-30H,5,8H2,(H2,24,31,32)/t9-,14-,17-,18+/m1/s1
InChIKeyDNEDBJFKQVVIEX-ZULDRFPXSA-N
MW521.91 g/mol
LogP1.81
Rot. Bonds6

About [(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 71715266) has the molecular formula C19H19ClF3N5O5S and a molecular weight of 521.91 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID71715266
Molecular FormulaC19H19ClF3N5O5S
Molecular Weight521.91 g/mol
Exact Mass521.07
IUPAC Name[(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(C(F)(F)F)ccc4Cl)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H19ClF3N5O5S/c20-12-2-1-10(19(21,22)23)6-11(12)13-7-16-25-4-3-15(28(16)27-13)26-14-5-9(17(29)18(14)30)8-33-34(24,31)32/h1-4,6-7,9,14,17-18,26,29-30H,5,8H2,(H2,24,31,32)/t9-,14-,17-,18+/m1/s1
InChIKeyDNEDBJFKQVVIEX-ZULDRFPXSA-N
XLogP1.81
TPSA152.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.91
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 71715266) is [(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(C(F)(F)F)ccc4Cl)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is DNEDBJFKQVVIEX-ZULDRFPXSA-N. The full InChI is InChI=1S/C19H19ClF3N5O5S/c20-12-2-1-10(19(21,22)23)6-11(12)13-7-16-25-4-3-15(28(16)27-13)26-14-5-9(17(29)18(14)30)8-33-34(24,31)32/h1-4,6-7,9,14,17-18,26,29-30H,5,8H2,(H2,24,31,32)/t9-,14-,17-,18+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 521.91 g/mol, XLogP of 1.81, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 71715266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).