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

C19H21F2N5O6S — CID 71715432

IUPAC[(1R,2R,3S,4R)-4-[[2-[3-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(OC(F)F)c4)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H21F2N5O6S/c20-19(21)32-12-3-1-2-10(6-12)13-8-16-23-5-4-15(26(16)25-13)24-14-7-11(17(27)18(14)28)9-31-33(22,29)30/h1-6,8,11,14,17-19,24,27-28H,7,9H2,(H2,22,29,30)/t11-,14-,17-,18+/m1/s1
InChIKeyOODUIKDGEIMJMH-DGWLBADLSA-N
MW485.47 g/mol
LogP0.74
Rot. Bonds8

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

[(1R,2R,3S,4R)-4-[[2-[3-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 71715432) has the molecular formula C19H21F2N5O6S and a molecular weight of 485.47 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[2-[3-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[2-[3-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID71715432
Molecular FormulaC19H21F2N5O6S
Molecular Weight485.47 g/mol
Exact Mass485.12
IUPAC Name[(1R,2R,3S,4R)-4-[[2-[3-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(OC(F)F)c4)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H21F2N5O6S/c20-19(21)32-12-3-1-2-10(6-12)13-8-16-23-5-4-15(26(16)25-13)24-14-7-11(17(27)18(14)28)9-31-33(22,29)30/h1-6,8,11,14,17-19,24,27-28H,7,9H2,(H2,22,29,30)/t11-,14-,17-,18+/m1/s1
InChIKeyOODUIKDGEIMJMH-DGWLBADLSA-N
XLogP0.74
TPSA161.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[2-[3-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[2-[3-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 71715432) is [(1R,2R,3S,4R)-4-[[2-[3-(difluoromethoxy)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-[3-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[2-[3-(difluoromethoxy)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(-c4cccc(OC(F)F)c4)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[2-[3-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is OODUIKDGEIMJMH-DGWLBADLSA-N. The full InChI is InChI=1S/C19H21F2N5O6S/c20-19(21)32-12-3-1-2-10(6-12)13-8-16-23-5-4-15(26(16)25-13)24-14-7-11(17(27)18(14)28)9-31-33(22,29)30/h1-6,8,11,14,17-19,24,27-28H,7,9H2,(H2,22,29,30)/t11-,14-,17-,18+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[2-[3-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[2-[3-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 485.47 g/mol, XLogP of 0.74, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[2-[3-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 71715432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).