(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

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 CID: 126681028
• Molecular Formula: C29H34FN5O3
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.26
• 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
• SMILES: COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cnn(CCF)c4)cc4nn(C)c(C)c34)CC2=O)cc1
• InChI: 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
• InChIKey: RPOZVMGBFQMFHS-JXHRLWIKSA-N
• XLogP: 5.10
• TPSA: 74.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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).