(2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine

C75H75Cl6F12N19O10 — CID 159695250

About (2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine

(2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 159695250) has the molecular formula C75H75Cl6F12N19O10 and a molecular weight of 1843.24 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
• PubChem CID: 159695250
• Molecular Formula: C75H75Cl6F12N19O10
• Molecular Weight: 1843.24 g/mol
• Exact Mass: 1839.39
• IUPAC Name: (2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
• SMILES: CCCOCn1cc(C(F)(F)F)c2c(Cl)ncnc21.Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccc(Cl)c12.Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(Cl)c12.FC(F)(F)c1cn(CC2CCOCC2)c2ncnc(Cl)c12.FC(F)(F)c1cn(CCN2CCCC2)c2ncnc(Cl)c12.FC(F)(F)c1cn(Cc2ccncc2)c2ncnc(Cl)c12
• InChI: InChI=1S/C13H8ClF3N4.C13H14ClF3N4.C13H13ClF3N3O.C13H15ClN2O4.C12H14ClN3O4.C11H11ClF3N3O/c14-11-10-9(13(15,16)17)6-21(12(10)20-7-19-11)5-8-1-3-18-4-2-8;14-11-10-9(13(15,16)17)7-21(12(10)19-8-18-11)6-5-20-3-1-2-4-20;14-11-10-9(13(15,16)17)6-20(12(10)19-7-18-11)5-8-1-3-21-4-2-8;1-6-4-16(12-9(6)7(14)2-3-15-12)13-11(19)10(18)8(5-17)20-13;1-5-2-16(11-7(5)10(13)14-4-15-11)12-9(19)8(18)6(3-17)20-12;1-2-3-19-6-18-4-7(11(13,14)15)8-9(12)16-5-17-10(8)18/h1-4,6-7H,5H2;7-8H,1-6H2;6-8H,1-5H2;2-4,8,10-11,13,17-19H,5H2,1H3;2,4,6,8-9,12,17-19H,3H2,1H3;4-5H,2-3,6H2,1H3/t;;;8-,10-,11-,13-;6-,8-,9-,12+;/m...11./s1
• InChIKey: MWXREFPNLCLLCO-MVEYOCKMSA-N
• XLogP: 14.38
• TPSA: 345.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1843.24
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?

The IUPAC name of (2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine (CID 159695250) is (2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for (2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for (2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine is CCCOCn1cc(C(F)(F)F)c2c(Cl)ncnc21.Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccc(Cl)c12.Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(Cl)c12.FC(F)(F)c1cn(CC2CCOCC2)c2ncnc(Cl)c12.FC(F)(F)c1cn(CCN2CCCC2)c2ncnc(Cl)c12.FC(F)(F)c1cn(Cc2ccncc2)c2ncnc(Cl)c12.

What is the InChIKey of (2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?

The InChIKey is MWXREFPNLCLLCO-MVEYOCKMSA-N. The full InChI is InChI=1S/C13H8ClF3N4.C13H14ClF3N4.C13H13ClF3N3O.C13H15ClN2O4.C12H14ClN3O4.C11H11ClF3N3O/c14-11-10-9(13(15,16)17)6-21(12(10)20-7-19-11)5-8-1-3-18-4-2-8;14-11-10-9(13(15,16)17)7-21(12(10)19-8-18-11)6-5-20-3-1-2-4-20;14-11-10-9(13(15,16)17)6-20(12(10)19-7-18-11)5-8-1-3-21-4-2-8;1-6-4-16(12-9(6)7(14)2-3-15-12)13-11(19)10(18)8(5-17)20-13;1-5-2-16(11-7(5)10(13)14-4-15-11)12-9(19)8(18)6(3-17)20-12;1-2-3-19-6-18-4-7(11(13,14)15)8-9(12)16-5-17-10(8)18/h1-4,6-7H,5H2;7-8H,1-6H2;6-8H,1-5H2;2-4,8,10-11,13,17-19H,5H2,1H3;2,4,6,8-9,12,17-19H,3H2,1H3;4-5H,2-3,6H2,1H3/t;;;8-,10-,11-,13-;6-,8-,9-,12+;/m...11./s1.

What are the key properties of (2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?

(2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 1843.24 g/mol, XLogP of 14.38, 15 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 159695250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).