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

C19H22ClF2N3O5 — CID 57211036

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-4,5-difluoro-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)nc2c(F)c(F)c(Cl)cc21
InChIInChI=1S/C19H22ClF2N3O5/c1-7(2)23-19-24-15-12(6-11(20)13(21)14(15)22)25(19)18-17(30-10(5)27)16(8(3)28-18)29-9(4)26/h6-8,16-18H,1-5H3,(H,23,24)/t8-,16-,17-,18-/m1/s1
InChIKeyGOXVCUZMIZJDSE-SVUDZCKHSA-N
MW445.85 g/mol
LogP3.57
Rot. Bonds5

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

[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-4,5-difluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate (PubChem CID 57211036) has the molecular formula C19H22ClF2N3O5 and a molecular weight of 445.85 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-4,5-difluoro-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-4,5-difluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate
PubChem CID57211036
Molecular FormulaC19H22ClF2N3O5
Molecular Weight445.85 g/mol
Exact Mass445.12
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-4,5-difluoro-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)nc2c(F)c(F)c(Cl)cc21
InChIInChI=1S/C19H22ClF2N3O5/c1-7(2)23-19-24-15-12(6-11(20)13(21)14(15)22)25(19)18-17(30-10(5)27)16(8(3)28-18)29-9(4)26/h6-8,16-18H,1-5H3,(H,23,24)/t8-,16-,17-,18-/m1/s1
InChIKeyGOXVCUZMIZJDSE-SVUDZCKHSA-N
XLogP3.57
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-4,5-difluoro-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-4,5-difluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate (CID 57211036) is [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-4,5-difluoro-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-4,5-difluoro-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-4,5-difluoro-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)nc2c(F)c(F)c(Cl)cc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-4,5-difluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
The InChIKey is GOXVCUZMIZJDSE-SVUDZCKHSA-N. The full InChI is InChI=1S/C19H22ClF2N3O5/c1-7(2)23-19-24-15-12(6-11(20)13(21)14(15)22)25(19)18-17(30-10(5)27)16(8(3)28-18)29-9(4)26/h6-8,16-18H,1-5H3,(H,23,24)/t8-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-4,5-difluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-4,5-difluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate has a molecular weight of 445.85 g/mol, XLogP of 3.57, 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-4,5-difluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 57211036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).