(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

C114H118Cl3F6N19O17 — CID 158898981

IUPAC(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESCc1ccc(C(O)[C@H]2C[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)cn1.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)c2cc(F)c(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19ClFN3O3.2C19H20ClN3O3.C19H18F3N3O3.C19H19F2N3O2.C19H22N4O3/c20-12-2-1-9(7-13(12)21)16(25)11-8-15(18(27)17(11)26)24-6-4-10-14(22)3-5-23-19(10)24;2*1-10-13-5-6-23(19(13)22-9-21-10)15-8-14(17(25)18(15)26)16(24)11-3-2-4-12(20)7-11;1-8-10-2-3-25(19(10)24-7-23-8)14-6-11(17(27)18(14)28)16(26)9-4-12(20)15(22)13(21)5-9;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;1-10-3-4-12(8-20-10)16(24)14-7-15(18(26)17(14)25)23-6-5-13-11(2)21-9-22-19(13)23/h1-7,11,15-18,25-27H,8H2,(H2,22,23);2*2-7,9,14-18,24-26H,8H2,1H3;2-5,7,11,14,16-18,26-28H,6H2,1H3;2-7,9,14-18,25-26H,8H2,1H3;3-6,8-9,14-18,24-26H,7H2,1-2H3/t11-,15-,16+,17-,18+;14-,15-,16+,17-,18+;14-,15-,16-,17-,18+;11-,14-,16+,17-,18+;2*14-,15-,16?,17-,18+/m111111/s1
InChIKeyJFEOHSRSWXHNSA-OLMPRFLISA-N
MW2246.66 g/mol
LogP13.75
Rot. Bonds18

About (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (PubChem CID 158898981) has the molecular formula C114H118Cl3F6N19O17 and a molecular weight of 2246.66 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
PubChem CID158898981
Molecular FormulaC114H118Cl3F6N19O17
Molecular Weight2246.66 g/mol
Exact Mass2243.79
IUPAC Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESCc1ccc(C(O)[C@H]2C[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)cn1.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)c2cc(F)c(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19ClFN3O3.2C19H20ClN3O3.C19H18F3N3O3.C19H19F2N3O2.C19H22N4O3/c20-12-2-1-9(7-13(12)21)16(25)11-8-15(18(27)17(11)26)24-6-4-10-14(22)3-5-23-19(10)24;2*1-10-13-5-6-23(19(13)22-9-21-10)15-8-14(17(25)18(15)26)16(24)11-3-2-4-12(20)7-11;1-8-10-2-3-25(19(10)24-7-23-8)14-6-11(17(27)18(14)28)16(26)9-4-12(20)15(22)13(21)5-9;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;1-10-3-4-12(8-20-10)16(24)14-7-15(18(26)17(14)25)23-6-5-13-11(2)21-9-22-19(13)23/h1-7,11,15-18,25-27H,8H2,(H2,22,23);2*2-7,9,14-18,24-26H,8H2,1H3;2-5,7,11,14,16-18,26-28H,6H2,1H3;2-7,9,14-18,25-26H,8H2,1H3;3-6,8-9,14-18,24-26H,7H2,1-2H3/t11-,15-,16+,17-,18+;14-,15-,16+,17-,18+;14-,15-,16-,17-,18+;11-,14-,16+,17-,18+;2*14-,15-,16?,17-,18+/m111111/s1
InChIKeyJFEOHSRSWXHNSA-OLMPRFLISA-N
XLogP13.75
TPSA554.19 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds18
Heavy Atoms159
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002246.66
LogP ≤ 513.75
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (CID 158898981) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is Cc1ccc(C(O)[C@H]2C[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)cn1.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)c2cc(F)c(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The InChIKey is JFEOHSRSWXHNSA-OLMPRFLISA-N. The full InChI is InChI=1S/C19H19ClFN3O3.2C19H20ClN3O3.C19H18F3N3O3.C19H19F2N3O2.C19H22N4O3/c20-12-2-1-9(7-13(12)21)16(25)11-8-15(18(27)17(11)26)24-6-4-10-14(22)3-5-23-19(10)24;2*1-10-13-5-6-23(19(13)22-9-21-10)15-8-14(17(25)18(15)26)16(24)11-3-2-4-12(20)7-11;1-8-10-2-3-25(19(10)24-7-23-8)14-6-11(17(27)18(14)28)16(26)9-4-12(20)15(22)13(21)5-9;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;1-10-3-4-12(8-20-10)16(24)14-7-15(18(26)17(14)25)23-6-5-13-11(2)21-9-22-19(13)23/h1-7,11,15-18,25-27H,8H2,(H2,22,23);2*2-7,9,14-18,24-26H,8H2,1H3;2-5,7,11,14,16-18,26-28H,6H2,1H3;2-7,9,14-18,25-26H,8H2,1H3;3-6,8-9,14-18,24-26H,7H2,1-2H3/t11-,15-,16+,17-,18+;14-,15-,16+,17-,18+;14-,15-,16-,17-,18+;11-,14-,16+,17-,18+;2*14-,15-,16?,17-,18+/m111111/s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol has a molecular weight of 2246.66 g/mol, XLogP of 13.75, 18 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(3-chlorophenyl)-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,3R,5R)-3-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-hydroxy-(3,4,5-trifluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 158898981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).