(3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one

C15H17BrFN3O2 — CID 126701667

IUPAC(3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one
SMILESC[C@@H](Oc1cc(Br)cc2nn(C)c(F)c12)[C@H]1CNC(=O)[C@@H]1C
InChIInChI=1S/C15H17BrFN3O2/c1-7-10(6-18-15(7)21)8(2)22-12-5-9(16)4-11-13(12)14(17)20(3)19-11/h4-5,7-8,10H,6H2,1-3H3,(H,18,21)/t7-,8-,10+/m1/s1
InChIKeyOCIBIYZTXJSWMA-MRTMQBJTSA-N
MW370.22 g/mol
LogP2.62
Rot. Bonds3

About (3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one

(3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one (PubChem CID 126701667) has the molecular formula C15H17BrFN3O2 and a molecular weight of 370.22 g/mol. Its IUPAC name is (3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one
PubChem CID126701667
Molecular FormulaC15H17BrFN3O2
Molecular Weight370.22 g/mol
Exact Mass369.05
IUPAC Name(3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one
SMILESC[C@@H](Oc1cc(Br)cc2nn(C)c(F)c12)[C@H]1CNC(=O)[C@@H]1C
InChIInChI=1S/C15H17BrFN3O2/c1-7-10(6-18-15(7)21)8(2)22-12-5-9(16)4-11-13(12)14(17)20(3)19-11/h4-5,7-8,10H,6H2,1-3H3,(H,18,21)/t7-,8-,10+/m1/s1
InChIKeyOCIBIYZTXJSWMA-MRTMQBJTSA-N
XLogP2.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one?
The IUPAC name of (3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one (CID 126701667) is (3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for (3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one is C[C@@H](Oc1cc(Br)cc2nn(C)c(F)c12)[C@H]1CNC(=O)[C@@H]1C.
What is the InChIKey of (3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one?
The InChIKey is OCIBIYZTXJSWMA-MRTMQBJTSA-N. The full InChI is InChI=1S/C15H17BrFN3O2/c1-7-10(6-18-15(7)21)8(2)22-12-5-9(16)4-11-13(12)14(17)20(3)19-11/h4-5,7-8,10H,6H2,1-3H3,(H,18,21)/t7-,8-,10+/m1/s1.
What are the key properties of (3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one?
(3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one has a molecular weight of 370.22 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 126701667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).