(2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C20H17F4N3O4 — CID 139488657

IUPAC(2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCc3cc(C(F)(F)F)c(F)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H17F4N3O4/c1-8-10-2-3-27(18(10)26-7-25-8)19-15(29)14(28)17(31-19)16-11-5-13(21)12(20(22,23)24)4-9(11)6-30-16/h2-5,7,14-17,19,28-29H,6H2,1H3/t14-,15+,16+,17-,19+/m0/s1
InChIKeySSJWHSYMVHDOQY-WAXPSYRMSA-N
MW439.37 g/mol
LogP2.79
Rot. Bonds2

About (2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 139488657) has the molecular formula C20H17F4N3O4 and a molecular weight of 439.37 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID139488657
Molecular FormulaC20H17F4N3O4
Molecular Weight439.37 g/mol
Exact Mass439.12
IUPAC Name(2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCc3cc(C(F)(F)F)c(F)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H17F4N3O4/c1-8-10-2-3-27(18(10)26-7-25-8)19-15(29)14(28)17(31-19)16-11-5-13(21)12(20(22,23)24)4-9(11)6-30-16/h2-5,7,14-17,19,28-29H,6H2,1H3/t14-,15+,16+,17-,19+/m0/s1
InChIKeySSJWHSYMVHDOQY-WAXPSYRMSA-N
XLogP2.79
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 139488657) is (2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCc3cc(C(F)(F)F)c(F)cc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is SSJWHSYMVHDOQY-WAXPSYRMSA-N. The full InChI is InChI=1S/C20H17F4N3O4/c1-8-10-2-3-27(18(10)26-7-25-8)19-15(29)14(28)17(31-19)16-11-5-13(21)12(20(22,23)24)4-9(11)6-30-16/h2-5,7,14-17,19,28-29H,6H2,1H3/t14-,15+,16+,17-,19+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 439.37 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[(1R)-6-fluoro-5-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 139488657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).