(1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

C173H180Cl3F10N27O26 — CID 158862451

IUPAC(1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@H](C(F)c2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@](C)(O)c2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@](C)(O)c2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/2C20H22FN3O3.C19H19ClFN3O3.2C19H20ClN3O3.2C19H19F2N3O3.C19H19F2N3O2.C19H20FN3O3/c2*1-11-14-7-8-24(19(14)23-10-22-11)16-9-15(17(25)18(16)26)20(2,27)12-3-5-13(21)6-4-12;1-9-11-4-5-24(19(11)23-8-22-9)15-7-12(17(26)18(15)27)16(25)10-2-3-14(21)13(20)6-10;2*1-10-13-6-7-23(19(13)22-9-21-10)15-8-14(17(25)18(15)26)16(24)11-2-4-12(20)5-3-11;2*1-9-11-4-5-24(19(11)23-8-22-9)15-7-12(17(26)18(15)27)16(25)10-2-3-13(20)14(21)6-10;1-10-13-6-7-24(19(13)23-9-22-10)15-8-14(17(25)18(15)26)16(21)11-2-4-12(20)5-3-11;1-10-13-6-7-23(19(13)22-9-21-10)15-8-14(17(25)18(15)26)16(24)11-2-4-12(20)5-3-11/h2*3-8,10,15-18,25-27H,9H2,1-2H3;2-6,8,12,15-18,25-27H,7H2,1H3;2*2-7,9,14-18,24-26H,8H2,1H3;2*2-6,8,12,15-18,25-27H,7H2,1H3;2-7,9,14-18,25-26H,8H2,1H3;2-7,9,14-18,24-26H,8H2,1H3/t15-,16+,17+,18-,20+;15-,16+,17+,18-,20-;12-,15-,16-,17-,18+;14-,15-,16+,17-,18+;14-,15-,16-,17-,18+;12-,15-,16+,17-,18+;12-,15-,16-,17-,18+;14-,15-,16?,17-,18+;14-,15-,16+,17-,18+/m001111111/s1
InChIKeyJAUWPPNNKGHCIG-DLQNBCSWSA-N
MW3349.84 g/mol
LogP20.34
Rot. Bonds27

About (1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (PubChem CID 158862451) has the molecular formula C173H180Cl3F10N27O26 and a molecular weight of 3349.84 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
PubChem CID158862451
Molecular FormulaC173H180Cl3F10N27O26
Molecular Weight3349.84 g/mol
Exact Mass3346.25
IUPAC Name(1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@H](C(F)c2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@](C)(O)c2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@](C)(O)c2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/2C20H22FN3O3.C19H19ClFN3O3.2C19H20ClN3O3.2C19H19F2N3O3.C19H19F2N3O2.C19H20FN3O3/c2*1-11-14-7-8-24(19(14)23-10-22-11)16-9-15(17(25)18(16)26)20(2,27)12-3-5-13(21)6-4-12;1-9-11-4-5-24(19(11)23-8-22-9)15-7-12(17(26)18(15)27)16(25)10-2-3-14(21)13(20)6-10;2*1-10-13-6-7-23(19(13)22-9-21-10)15-8-14(17(25)18(15)26)16(24)11-2-4-12(20)5-3-11;2*1-9-11-4-5-24(19(11)23-8-22-9)15-7-12(17(26)18(15)27)16(25)10-2-3-13(20)14(21)6-10;1-10-13-6-7-24(19(13)23-9-22-10)15-8-14(17(25)18(15)26)16(21)11-2-4-12(20)5-3-11;1-10-13-6-7-23(19(13)22-9-21-10)15-8-14(17(25)18(15)26)16(24)11-2-4-12(20)5-3-11/h2*3-8,10,15-18,25-27H,9H2,1-2H3;2-6,8,12,15-18,25-27H,7H2,1H3;2*2-7,9,14-18,24-26H,8H2,1H3;2*2-6,8,12,15-18,25-27H,7H2,1H3;2-7,9,14-18,25-26H,8H2,1H3;2-7,9,14-18,24-26H,8H2,1H3/t15-,16+,17+,18-,20+;15-,16+,17+,18-,20-;12-,15-,16-,17-,18+;14-,15-,16+,17-,18+;14-,15-,16-,17-,18+;12-,15-,16+,17-,18+;12-,15-,16-,17-,18+;14-,15-,16?,17-,18+;14-,15-,16+,17-,18+/m001111111/s1
InChIKeyJAUWPPNNKGHCIG-DLQNBCSWSA-N
XLogP20.34
TPSA802.37 Ų
H-Bond Donors26
H-Bond Acceptors53
Rotatable Bonds27
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003349.84
LogP ≤ 520.34
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1053

Analyze (1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol with MolForge

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Related Compounds

CID 159263043
CID 159263043
CID 160857684
CID 160857684
CID 157126942
CID 157126942
CID 157196606
CID 157196606
CID 157256671
CID 157256671
CID 157256672
CID 157256672
CID 157268279
CID 157268279
CID 157268280
CID 157268280
CID 157442151
CID 157442151
CID 157554441
CID 157554441
CID 157556207
CID 157556207
CID 157568271
CID 157568271

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (CID 158862451) is (1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is Cc1ncnc2c1ccn2[C@@H]1C[C@H](C(F)c2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@](C)(O)c2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@](C)(O)c2ccc(F)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The InChIKey is JAUWPPNNKGHCIG-DLQNBCSWSA-N. The full InChI is InChI=1S/2C20H22FN3O3.C19H19ClFN3O3.2C19H20ClN3O3.2C19H19F2N3O3.C19H19F2N3O2.C19H20FN3O3/c2*1-11-14-7-8-24(19(14)23-10-22-11)16-9-15(17(25)18(16)26)20(2,27)12-3-5-13(21)6-4-12;1-9-11-4-5-24(19(11)23-8-22-9)15-7-12(17(26)18(15)27)16(25)10-2-3-14(21)13(20)6-10;2*1-10-13-6-7-23(19(13)22-9-21-10)15-8-14(17(25)18(15)26)16(24)11-2-4-12(20)5-3-11;2*1-9-11-4-5-24(19(11)23-8-22-9)15-7-12(17(26)18(15)27)16(25)10-2-3-13(20)14(21)6-10;1-10-13-6-7-24(19(13)23-9-22-10)15-8-14(17(25)18(15)26)16(21)11-2-4-12(20)5-3-11;1-10-13-6-7-23(19(13)22-9-21-10)15-8-14(17(25)18(15)26)16(24)11-2-4-12(20)5-3-11/h2*3-8,10,15-18,25-27H,9H2,1-2H3;2-6,8,12,15-18,25-27H,7H2,1H3;2*2-7,9,14-18,24-26H,8H2,1H3;2*2-6,8,12,15-18,25-27H,7H2,1H3;2-7,9,14-18,25-26H,8H2,1H3;2-7,9,14-18,24-26H,8H2,1H3/t15-,16+,17+,18-,20+;15-,16+,17+,18-,20-;12-,15-,16-,17-,18+;14-,15-,16+,17-,18+;14-,15-,16-,17-,18+;12-,15-,16+,17-,18+;12-,15-,16-,17-,18+;14-,15-,16?,17-,18+;14-,15-,16+,17-,18+/m001111111/s1.
What are the key properties of (1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol has a molecular weight of 3349.84 g/mol, XLogP of 20.34, 27 rotatable bonds, 26 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-[(S)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[fluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 158862451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).