(2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol

C15H19ClFN3O3 — CID 57077923

IUPAC(2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol
SMILESCC(C)Nc1nc2cc(F)c(Cl)cc2n1[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H19ClFN3O3/c1-6(2)18-15-19-10-5-9(17)8(16)4-11(10)20(15)14-13(22)12(21)7(3)23-14/h4-7,12-14,21-22H,1-3H3,(H,18,19)/t7-,12-,13-,14-/m1/s1
InChIKeyAGQUBZLPHOHDLZ-HTXXDJJVSA-N
MW343.79 g/mol
LogP2.29
Rot. Bonds3

About (2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol (PubChem CID 57077923) has the molecular formula C15H19ClFN3O3 and a molecular weight of 343.79 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol
PubChem CID57077923
Molecular FormulaC15H19ClFN3O3
Molecular Weight343.79 g/mol
Exact Mass343.11
IUPAC Name(2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol
SMILESCC(C)Nc1nc2cc(F)c(Cl)cc2n1[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H19ClFN3O3/c1-6(2)18-15-19-10-5-9(17)8(16)4-11(10)20(15)14-13(22)12(21)7(3)23-14/h4-7,12-14,21-22H,1-3H3,(H,18,19)/t7-,12-,13-,14-/m1/s1
InChIKeyAGQUBZLPHOHDLZ-HTXXDJJVSA-N
XLogP2.29
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol (CID 57077923) is (2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol is CC(C)Nc1nc2cc(F)c(Cl)cc2n1[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol?
The InChIKey is AGQUBZLPHOHDLZ-HTXXDJJVSA-N. The full InChI is InChI=1S/C15H19ClFN3O3/c1-6(2)18-15-19-10-5-9(17)8(16)4-11(10)20(15)14-13(22)12(21)7(3)23-14/h4-7,12-14,21-22H,1-3H3,(H,18,19)/t7-,12-,13-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol has a molecular weight of 343.79 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 57077923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).