(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C23H25BrFN3O3 — CID 126664234

IUPAC(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc([C@@H](C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(F)c34)CC2=O)cc1
InChIInChI=1S/C23H25BrFN3O3/c1-13(15-5-7-18(30-4)8-6-15)28-12-16(9-21(28)29)14(2)31-20-11-17(24)10-19-22(20)23(25)27(3)26-19/h5-8,10-11,13-14,16H,9,12H2,1-4H3/t13-,14-,16-/m1/s1
InChIKeyIBDXVQCCQVAGOZ-IIAWOOMASA-N
MW490.37 g/mol
LogP4.86
Rot. Bonds6

About (4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 126664234) has the molecular formula C23H25BrFN3O3 and a molecular weight of 490.37 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID126664234
Molecular FormulaC23H25BrFN3O3
Molecular Weight490.37 g/mol
Exact Mass489.11
IUPAC Name(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc([C@@H](C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(F)c34)CC2=O)cc1
InChIInChI=1S/C23H25BrFN3O3/c1-13(15-5-7-18(30-4)8-6-15)28-12-16(9-21(28)29)14(2)31-20-11-17(24)10-19-22(20)23(25)27(3)26-19/h5-8,10-11,13-14,16H,9,12H2,1-4H3/t13-,14-,16-/m1/s1
InChIKeyIBDXVQCCQVAGOZ-IIAWOOMASA-N
XLogP4.86
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 126664234) is (4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc([C@@H](C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(F)c34)CC2=O)cc1.
What is the InChIKey of (4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is IBDXVQCCQVAGOZ-IIAWOOMASA-N. The full InChI is InChI=1S/C23H25BrFN3O3/c1-13(15-5-7-18(30-4)8-6-15)28-12-16(9-21(28)29)14(2)31-20-11-17(24)10-19-22(20)23(25)27(3)26-19/h5-8,10-11,13-14,16H,9,12H2,1-4H3/t13-,14-,16-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 490.37 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 126664234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).