[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate

C19H23ClFN3O5 — CID 57061111

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1c(NC(C)C)nc2cc(F)c(Cl)cc21
InChIInChI=1S/C19H23ClFN3O5/c1-8(2)22-19-23-14-7-13(21)12(20)6-15(14)24(19)18-17(29-11(5)26)16(9(3)27-18)28-10(4)25/h6-9,16-18H,1-5H3,(H,22,23)/t9-,16-,17-,18-/m1/s1
InChIKeyFALRKDDFRMHUPR-BKPUXCOXSA-N
MW427.86 g/mol
LogP3.43
Rot. Bonds5

About [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate (PubChem CID 57061111) has the molecular formula C19H23ClFN3O5 and a molecular weight of 427.86 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate
PubChem CID57061111
Molecular FormulaC19H23ClFN3O5
Molecular Weight427.86 g/mol
Exact Mass427.13
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1c(NC(C)C)nc2cc(F)c(Cl)cc21
InChIInChI=1S/C19H23ClFN3O5/c1-8(2)22-19-23-14-7-13(21)12(20)6-15(14)24(19)18-17(29-11(5)26)16(9(3)27-18)28-10(4)25/h6-9,16-18H,1-5H3,(H,22,23)/t9-,16-,17-,18-/m1/s1
InChIKeyFALRKDDFRMHUPR-BKPUXCOXSA-N
XLogP3.43
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate (CID 57061111) is [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1c(NC(C)C)nc2cc(F)c(Cl)cc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
The InChIKey is FALRKDDFRMHUPR-BKPUXCOXSA-N. The full InChI is InChI=1S/C19H23ClFN3O5/c1-8(2)22-19-23-14-7-13(21)12(20)6-15(14)24(19)18-17(29-11(5)26)16(9(3)27-18)28-10(4)25/h6-9,16-18H,1-5H3,(H,22,23)/t9-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate has a molecular weight of 427.86 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 57061111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).