[(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

C86H93Cl3F6N20O23S4 — CID 158748971

About [(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

[(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 (PubChem CID 158748971) has the molecular formula C86H93Cl3F6N20O23S4 and a molecular weight of 2123.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 158748971
• Molecular Formula: C86H93Cl3F6N20O23S4
• Molecular Weight: 2123.42 g/mol
• Exact Mass: 2120.46
• IUPAC Name: [(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
• SMILES: NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2cc(Cl)n(Cc3cc(C(F)(F)F)on3)c2)[C@@H](F)[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(CC3=CCCOC3)n2)C[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)cc3F)n2)[C@H](O)[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Cl)c3)c2)[C@@H](F)[C@@H]1O
• InChI: InChI=1S/C22H23ClFN5O6S.C22H23ClFN5O5S.C21H20ClF4N5O6S.C21H27N5O6S/c23-15-2-1-12(17(24)7-15)9-29-4-3-18(28-29)22(32)16-8-26-11-27-19(16)6-13-5-14(21(31)20(13)30)10-35-36(25,33)34;23-16-3-1-2-13(6-16)9-29-5-4-14(10-29)20(30)17-8-26-12-27-22(17)28-18-7-15(21(31)19(18)24)11-34-35(25,32)33;22-17-3-11(6-31(17)7-13-4-16(37-30-13)21(24,25)26)19(32)14-5-28-9-29-15(14)2-10-1-12(20(33)18(10)23)8-36-38(27,34)35;22-33(29,30)32-12-16-6-15(8-20(16)27)7-19-17(9-23-13-24-19)21(28)18-3-4-26(25-18)10-14-2-1-5-31-11-14/h1-4,7-8,11,13-14,20-21,30-31H,5-6,9-10H2,(H2,25,33,34);1-6,8,10,12,15,18-19,21,31H,7,9,11H2,(H2,25,32,33)(H,26,27,28);3-6,9-10,12,18,20,33H,1-2,7-8H2,(H2,27,34,35);2-4,9,13,15-16,20,27H,1,5-8,10-12H2,(H2,22,29,30)/t13-,14+,20-,21+;15-,18-,19-,21-;10-,12+,18+,20+;15-,16+,20-/m0100/s1
• InChIKey: INFOVGPMPOGMJH-VTEQOCQHSA-N
• XLogP: 5.51
• TPSA: 642.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 36
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2123.42
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2cc(Cl)n(Cc3cc(C(F)(F)F)on3)c2)[C@@H](F)[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(CC3=CCCOC3)n2)C[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)cc3F)n2)[C@H](O)[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Cl)c3)c2)[C@@H](F)[C@@H]1O.

What is the InChIKey of [(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?

The InChIKey is INFOVGPMPOGMJH-VTEQOCQHSA-N. The full InChI is InChI=1S/C22H23ClFN5O6S.C22H23ClFN5O5S.C21H20ClF4N5O6S.C21H27N5O6S/c23-15-2-1-12(17(24)7-15)9-29-4-3-18(28-29)22(32)16-8-26-11-27-19(16)6-13-5-14(21(31)20(13)30)10-35-36(25,33)34;23-16-3-1-2-13(6-16)9-29-5-4-14(10-29)20(30)17-8-26-12-27-22(17)28-18-7-15(21(31)19(18)24)11-34-35(25,32)33;22-17-3-11(6-31(17)7-13-4-16(37-30-13)21(24,25)26)19(32)14-5-28-9-29-15(14)2-10-1-12(20(33)18(10)23)8-36-38(27,34)35;22-33(29,30)32-12-16-6-15(8-20(16)27)7-19-17(9-23-13-24-19)21(28)18-3-4-26(25-18)10-14-2-1-5-31-11-14/h1-4,7-8,11,13-14,20-21,30-31H,5-6,9-10H2,(H2,25,33,34);1-6,8,10,12,15,18-19,21,31H,7,9,11H2,(H2,25,32,33)(H,26,27,28);3-6,9-10,12,18,20,33H,1-2,7-8H2,(H2,27,34,35);2-4,9,13,15-16,20,27H,1,5-8,10-12H2,(H2,22,29,30)/t13-,14+,20-,21+;15-,18-,19-,21-;10-,12+,18+,20+;15-,16+,20-/m0100/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 2123.42 g/mol, XLogP of 5.51, 36 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 158748971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).