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(4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C29H34FN5O3 — CID 126681028

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cnn(CCF)c4)cc4nn(C)c(C)c34)CC2=O)cc1
InChIInChI=1S/C29H34FN5O3/c1-18(21-6-8-25(37-5)9-7-21)35-17-23(14-28(35)36)20(3)38-27-13-22(24-15-31-34(16-24)11-10-30)12-26-29(27)19(2)33(4)32-26/h6-9,12-13,15-16,18,20,23H,10-11,14,17H2,1-5H3/t18-,20+,23+/m0/s1
InChIKeyRPOZVMGBFQMFHS-JXHRLWIKSA-N
MW519.62 g/mol
LogP5.10
Rot. Bonds9

About (4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 126681028) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID126681028
Molecular FormulaC29H34FN5O3
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC Name(4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cnn(CCF)c4)cc4nn(C)c(C)c34)CC2=O)cc1
InChIInChI=1S/C29H34FN5O3/c1-18(21-6-8-25(37-5)9-7-21)35-17-23(14-28(35)36)20(3)38-27-13-22(24-15-31-34(16-24)11-10-30)12-26-29(27)19(2)33(4)32-26/h6-9,12-13,15-16,18,20,23H,10-11,14,17H2,1-5H3/t18-,20+,23+/m0/s1
InChIKeyRPOZVMGBFQMFHS-JXHRLWIKSA-N
XLogP5.10
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 126681028) is (4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cnn(CCF)c4)cc4nn(C)c(C)c34)CC2=O)cc1.
What is the InChIKey of (4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is RPOZVMGBFQMFHS-JXHRLWIKSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-18(21-6-8-25(37-5)9-7-21)35-17-23(14-28(35)36)20(3)38-27-13-22(24-15-31-34(16-24)11-10-30)12-26-29(27)19(2)33(4)32-26/h6-9,12-13,15-16,18,20,23H,10-11,14,17H2,1-5H3/t18-,20+,23+/m0/s1.
What are the key properties of (4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 519.62 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 126681028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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