[(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate

C86H92BrClF7N21O22S4 — CID 158456857

IUPAC[(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCc1cc(Cn2ccc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c2)on1.Cc1ccc(Cn2ccc(C(=O)c3cncnc3C[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)cc1F.NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3cc(Br)ccc3Cl)n2)[C@@H](F)[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(C(F)(F)F)o3)c2)[C@@H](F)[C@@H]1O
InChIInChI=1S/C23H26FN5O5S.C22H22BrClFN5O5S.C21H21F4N5O6S.C20H23FN6O6S/c1-14-2-3-15(7-19(14)24)11-29-5-4-20(28-29)23(31)18-10-26-13-27-21(18)8-16-6-17(22(30)9-16)12-34-35(25,32)33;23-15-1-2-17(24)13(6-15)9-30-4-3-18(29-30)22(32)16-8-27-11-28-19(16)7-12-5-14(21(31)20(12)25)10-35-36(26,33)34;22-17-15(5-12(19(17)32)9-35-37(26,33)34)29-20-14(6-27-10-28-20)18(31)11-3-4-30(7-11)8-13-1-2-16(36-13)21(23,24)25;1-11-4-14(33-26-11)8-27-3-2-12(7-27)18(28)15-6-23-10-24-20(15)25-16-5-13(19(29)17(16)21)9-32-34(22,30)31/h2-5,7,10,13,16-17,22,30H,6,8-9,11-12H2,1H3,(H2,25,32,33);1-4,6,8,11-12,14,20-21,31H,5,7,9-10H2,(H2,26,33,34);1-4,6-7,10,12,15,17,19,32H,5,8-9H2,(H2,26,33,34)(H,27,28,29);2-4,6-7,10,13,16-17,19,29H,5,8-9H2,1H3,(H2,22,30,31)(H,23,24,25)/t16-,17+,22-;12-,14+,20+,21+;12-,15-,17-,19-;13-,16-,17-,19-/m0011/s1
InChIKeyHERGUKMIRIVIKI-YMNZBFFNSA-N
MW2148.42 g/mol
LogP6.48
Rot. Bonds36

About [(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 158456857) has the molecular formula C86H92BrClF7N21O22S4 and a molecular weight of 2148.42 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID158456857
Molecular FormulaC86H92BrClF7N21O22S4
Molecular Weight2148.42 g/mol
Exact Mass2145.44
IUPAC Name[(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCc1cc(Cn2ccc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c2)on1.Cc1ccc(Cn2ccc(C(=O)c3cncnc3C[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)cc1F.NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3cc(Br)ccc3Cl)n2)[C@@H](F)[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(C(F)(F)F)o3)c2)[C@@H](F)[C@@H]1O
InChIInChI=1S/C23H26FN5O5S.C22H22BrClFN5O5S.C21H21F4N5O6S.C20H23FN6O6S/c1-14-2-3-15(7-19(14)24)11-29-5-4-20(28-29)23(31)18-10-26-13-27-21(18)8-16-6-17(22(30)9-16)12-34-35(25,32)33;23-15-1-2-17(24)13(6-15)9-30-4-3-18(29-30)22(32)16-8-27-11-28-19(16)7-12-5-14(21(31)20(12)25)10-35-36(26,33)34;22-17-15(5-12(19(17)32)9-35-37(26,33)34)29-20-14(6-27-10-28-20)18(31)11-3-4-30(7-11)8-13-1-2-16(36-13)21(23,24)25;1-11-4-14(33-26-11)8-27-3-2-12(7-27)18(28)15-6-23-10-24-20(15)25-16-5-13(19(29)17(16)21)9-32-34(22,30)31/h2-5,7,10,13,16-17,22,30H,6,8-9,11-12H2,1H3,(H2,25,32,33);1-4,6,8,11-12,14,20-21,31H,5,7,9-10H2,(H2,26,33,34);1-4,6-7,10,12,15,17,19,32H,5,8-9H2,(H2,26,33,34)(H,27,28,29);2-4,6-7,10,13,16-17,19,29H,5,8-9H2,1H3,(H2,22,30,31)(H,23,24,25)/t16-,17+,22-;12-,14+,20+,21+;12-,15-,17-,19-;13-,16-,17-,19-/m0011/s1
InChIKeyHERGUKMIRIVIKI-YMNZBFFNSA-N
XLogP6.48
TPSA638.61 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds36
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002148.42
LogP ≤ 56.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

Analyze [(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]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,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
[(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 158060603
[(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,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151168692
[(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-[(4-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90469618
[4-[[5-[1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 123684943
[(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
[(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate
CID 150552515
[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468779
[(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770013

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate (CID 158456857) is [(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate is Cc1cc(Cn2ccc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c2)on1.Cc1ccc(Cn2ccc(C(=O)c3cncnc3C[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)cc1F.NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3cc(Br)ccc3Cl)n2)[C@@H](F)[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(C(F)(F)F)o3)c2)[C@@H](F)[C@@H]1O.
What is the InChIKey of [(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is HERGUKMIRIVIKI-YMNZBFFNSA-N. The full InChI is InChI=1S/C23H26FN5O5S.C22H22BrClFN5O5S.C21H21F4N5O6S.C20H23FN6O6S/c1-14-2-3-15(7-19(14)24)11-29-5-4-20(28-29)23(31)18-10-26-13-27-21(18)8-16-6-17(22(30)9-16)12-34-35(25,32)33;23-15-1-2-17(24)13(6-15)9-30-4-3-18(29-30)22(32)16-8-27-11-28-19(16)7-12-5-14(21(31)20(12)25)10-35-36(26,33)34;22-17-15(5-12(19(17)32)9-35-37(26,33)34)29-20-14(6-27-10-28-20)18(31)11-3-4-30(7-11)8-13-1-2-16(36-13)21(23,24)25;1-11-4-14(33-26-11)8-27-3-2-12(7-27)18(28)15-6-23-10-24-20(15)25-16-5-13(19(29)17(16)21)9-32-34(22,30)31/h2-5,7,10,13,16-17,22,30H,6,8-9,11-12H2,1H3,(H2,25,32,33);1-4,6,8,11-12,14,20-21,31H,5,7,9-10H2,(H2,26,33,34);1-4,6-7,10,12,15,17,19,32H,5,8-9H2,(H2,26,33,34)(H,27,28,29);2-4,6-7,10,13,16-17,19,29H,5,8-9H2,1H3,(H2,22,30,31)(H,23,24,25)/t16-,17+,22-;12-,14+,20+,21+;12-,15-,17-,19-;13-,16-,17-,19-/m0011/s1.
What are the key properties of [(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 2148.42 g/mol, XLogP of 6.48, 36 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3-fluoro-4-methylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 158456857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).