(2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol

C22H22ClF2N3O4 — CID 155311125

IUPAC(2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(F)(F)OCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1C
InChIInChI=1S/C22H22ClF2N3O4/c1-11-17(29)19(31-21(11)28-7-5-15-12(2)26-10-27-20(15)28)18-16-4-3-14(23)9-13(16)6-8-30-22(24,25)32-18/h3-5,7,9-11,17-19,21,29H,6,8H2,1-2H3/t11-,17+,18-,19+,21-/m1/s1
InChIKeyOBRUGSLUDTUTGE-TVJXCUDGSA-N
MW465.88 g/mol
LogP4.17
Rot. Bonds2

About (2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol

(2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol (PubChem CID 155311125) has the molecular formula C22H22ClF2N3O4 and a molecular weight of 465.88 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
PubChem CID155311125
Molecular FormulaC22H22ClF2N3O4
Molecular Weight465.88 g/mol
Exact Mass465.13
IUPAC Name(2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(F)(F)OCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1C
InChIInChI=1S/C22H22ClF2N3O4/c1-11-17(29)19(31-21(11)28-7-5-15-12(2)26-10-27-20(15)28)18-16-4-3-14(23)9-13(16)6-8-30-22(24,25)32-18/h3-5,7,9-11,17-19,21,29H,6,8H2,1-2H3/t11-,17+,18-,19+,21-/m1/s1
InChIKeyOBRUGSLUDTUTGE-TVJXCUDGSA-N
XLogP4.17
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol (CID 155311125) is (2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(F)(F)OCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1C.
What is the InChIKey of (2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
The InChIKey is OBRUGSLUDTUTGE-TVJXCUDGSA-N. The full InChI is InChI=1S/C22H22ClF2N3O4/c1-11-17(29)19(31-21(11)28-7-5-15-12(2)26-10-27-20(15)28)18-16-4-3-14(23)9-13(16)6-8-30-22(24,25)32-18/h3-5,7,9-11,17-19,21,29H,6,8H2,1-2H3/t11-,17+,18-,19+,21-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
(2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol has a molecular weight of 465.88 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol is sourced from PubChem (CID 155311125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).