[(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate

C86H97ClF4N22O25S4 — CID 161192355

IUPAC[(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
SMILESCC(c1ccc(Cl)o1)n1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c1.CC(c1ccccc1)n1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1.Cc1cc(Cn2ccc(C(=O)c3cncnc3C[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)no1.NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3cccc(OC(F)(F)F)c3)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H24F3N5O7S.C22H26N6O6S.C21H23ClFN5O6S.C20H24N6O6S/c24-23(25,26)38-16-3-1-2-13(6-16)10-31-5-4-18(30-31)22(34)17-9-28-12-29-19(17)8-14-7-15(21(33)20(14)32)11-37-39(27,35)36;1-13(14-5-3-2-4-6-14)28-8-7-17(27-28)20(30)16-10-24-12-25-22(16)26-18-9-15(19(29)21(18)31)11-34-35(23,32)33;1-11(16-2-3-17(22)34-16)28-5-4-12(8-28)19(29)14-7-25-10-26-21(14)27-15-6-13(20(30)18(15)23)9-33-35(24,31)32;1-12-4-15(25-32-12)9-26-3-2-17(24-26)20(28)16-8-22-11-23-18(16)6-13-5-14(19(27)7-13)10-31-33(21,29)30/h1-6,9,12,14-15,20-21,32-33H,7-8,10-11H2,(H2,27,35,36);2-8,10,12-13,15,18-19,21,29,31H,9,11H2,1H3,(H2,23,32,33)(H,24,25,26);2-5,7-8,10-11,13,15,18,20,30H,6,9H2,1H3,(H2,24,31,32)(H,25,26,27);2-4,8,11,13-14,19,27H,5-7,9-10H2,1H3,(H2,21,29,30)/t14-,15+,20-,21+;13?,15-,18-,19-,21+;11?,13-,15-,18-,20-;13-,14+,19-/m0110/s1
InChIKeyUTWVIMJRBSELLS-HJDOLCKLSA-N
MW2078.56 g/mol
LogP3.71
Rot. Bonds37

About [(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate

[(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate (PubChem CID 161192355) has the molecular formula C86H97ClF4N22O25S4 and a molecular weight of 2078.56 g/mol. Its IUPAC name is [(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
PubChem CID161192355
Molecular FormulaC86H97ClF4N22O25S4
Molecular Weight2078.56 g/mol
Exact Mass2076.55
IUPAC Name[(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
SMILESCC(c1ccc(Cl)o1)n1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c1.CC(c1ccccc1)n1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1.Cc1cc(Cn2ccc(C(=O)c3cncnc3C[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)no1.NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3cccc(OC(F)(F)F)c3)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H24F3N5O7S.C22H26N6O6S.C21H23ClFN5O6S.C20H24N6O6S/c24-23(25,26)38-16-3-1-2-13(6-16)10-31-5-4-18(30-31)22(34)17-9-28-12-29-19(17)8-14-7-15(21(33)20(14)32)11-37-39(27,35)36;1-13(14-5-3-2-4-6-14)28-8-7-17(27-28)20(30)16-10-24-12-25-22(16)26-18-9-15(19(29)21(18)31)11-34-35(23,32)33;1-11(16-2-3-17(22)34-16)28-5-4-12(8-28)19(29)14-7-25-10-26-21(14)27-15-6-13(20(30)18(15)23)9-33-35(24,31)32;1-12-4-15(25-32-12)9-26-3-2-17(24-26)20(28)16-8-22-11-23-18(16)6-13-5-14(19(27)7-13)10-31-33(21,29)30/h1-6,9,12,14-15,20-21,32-33H,7-8,10-11H2,(H2,27,35,36);2-8,10,12-13,15,18-19,21,29,31H,9,11H2,1H3,(H2,23,32,33)(H,24,25,26);2-5,7-8,10-11,13,15,18,20,30H,6,9H2,1H3,(H2,24,31,32)(H,25,26,27);2-4,8,11,13-14,19,27H,5-7,9-10H2,1H3,(H2,21,29,30)/t14-,15+,20-,21+;13?,15-,18-,19-,21+;11?,13-,15-,18-,20-;13-,14+,19-/m0110/s1
InChIKeyUTWVIMJRBSELLS-HJDOLCKLSA-N
XLogP3.71
TPSA701.19 Ų
H-Bond Donors12
H-Bond Acceptors43
Rotatable Bonds37
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002078.56
LogP ≤ 53.71
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1043

Analyze [(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1R,2R,3S,4S)-4-[[5-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4S)-4-[[5-[5-chloro-1-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 158748971
[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
CID 160755235
[(1R,2S,4R)-4-[[5-[1-[(3-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
CID 160667975
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150843816
[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468779
[(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
CID 159729764
[(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90469214
[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123309034
[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone
CID 144769996
[(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 159401140
[3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
CID 123722009
[(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 158060603

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate (CID 161192355) is [(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate is CC(c1ccc(Cl)o1)n1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c1.CC(c1ccccc1)n1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1.Cc1cc(Cn2ccc(C(=O)c3cncnc3C[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)no1.NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3cccc(OC(F)(F)F)c3)n2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?
The InChIKey is UTWVIMJRBSELLS-HJDOLCKLSA-N. The full InChI is InChI=1S/C23H24F3N5O7S.C22H26N6O6S.C21H23ClFN5O6S.C20H24N6O6S/c24-23(25,26)38-16-3-1-2-13(6-16)10-31-5-4-18(30-31)22(34)17-9-28-12-29-19(17)8-14-7-15(21(33)20(14)32)11-37-39(27,35)36;1-13(14-5-3-2-4-6-14)28-8-7-17(27-28)20(30)16-10-24-12-25-22(16)26-18-9-15(19(29)21(18)31)11-34-35(23,32)33;1-11(16-2-3-17(22)34-16)28-5-4-12(8-28)19(29)14-7-25-10-26-21(14)27-15-6-13(20(30)18(15)23)9-33-35(24,31)32;1-12-4-15(25-32-12)9-26-3-2-17(24-26)20(28)16-8-22-11-23-18(16)6-13-5-14(19(27)7-13)10-31-33(21,29)30/h1-6,9,12,14-15,20-21,32-33H,7-8,10-11H2,(H2,27,35,36);2-8,10,12-13,15,18-19,21,29,31H,9,11H2,1H3,(H2,23,32,33)(H,24,25,26);2-5,7-8,10-11,13,15,18,20,30H,6,9H2,1H3,(H2,24,31,32)(H,25,26,27);2-4,8,11,13-14,19,27H,5-7,9-10H2,1H3,(H2,21,29,30)/t14-,15+,20-,21+;13?,15-,18-,19-,21+;11?,13-,15-,18-,20-;13-,14+,19-/m0110/s1.
What are the key properties of [(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?
[(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate has a molecular weight of 2078.56 g/mol, XLogP of 3.71, 37 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 161192355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).