(2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol

C15H18Cl2FN3O2 — CID 70179492

IUPAC(2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol
SMILESCC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@@H]1O[C@H](C)[C@@H](O)[C@@H]1F
InChIInChI=1S/C15H18Cl2FN3O2/c1-6(2)19-15-20-10-4-8(16)9(17)5-11(10)21(15)14-12(18)13(22)7(3)23-14/h4-7,12-14,22H,1-3H3,(H,19,20)/t7-,12+,13-,14-/m1/s1
InChIKeyZILCQMMIUFWCMR-DUDQEUOJSA-N
MW362.23 g/mol
LogP3.78
Rot. Bonds3

About (2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol

(2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol (PubChem CID 70179492) has the molecular formula C15H18Cl2FN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol
PubChem CID70179492
Molecular FormulaC15H18Cl2FN3O2
Molecular Weight362.23 g/mol
Exact Mass361.08
IUPAC Name(2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol
SMILESCC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@@H]1O[C@H](C)[C@@H](O)[C@@H]1F
InChIInChI=1S/C15H18Cl2FN3O2/c1-6(2)19-15-20-10-4-8(16)9(17)5-11(10)21(15)14-12(18)13(22)7(3)23-14/h4-7,12-14,22H,1-3H3,(H,19,20)/t7-,12+,13-,14-/m1/s1
InChIKeyZILCQMMIUFWCMR-DUDQEUOJSA-N
XLogP3.78
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol (CID 70179492) is (2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol is CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@@H]1O[C@H](C)[C@@H](O)[C@@H]1F.
What is the InChIKey of (2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol?
The InChIKey is ZILCQMMIUFWCMR-DUDQEUOJSA-N. The full InChI is InChI=1S/C15H18Cl2FN3O2/c1-6(2)19-15-20-10-4-8(16)9(17)5-11(10)21(15)14-12(18)13(22)7(3)23-14/h4-7,12-14,22H,1-3H3,(H,19,20)/t7-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol?
(2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol has a molecular weight of 362.23 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol is sourced from PubChem (CID 70179492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).