4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one

C20H21F4N5O2 — CID 126664270

IUPAC4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)c(F)c12)C1CNC(=O)C1
InChIInChI=1S/C20H21F4N5O2/c1-11(13-7-17(30)25-8-13)31-16-6-12(5-15-18(16)19(21)28(2)27-15)14-9-26-29(10-14)4-3-20(22,23)24/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,25,30)/t11-,13?/m1/s1
InChIKeyOQDCCWPHZIIMGQ-JTDNENJMSA-N
MW439.41 g/mol
LogP3.43
Rot. Bonds6

About 4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one

4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 126664270) has the molecular formula C20H21F4N5O2 and a molecular weight of 439.41 g/mol. Its IUPAC name is 4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID126664270
Molecular FormulaC20H21F4N5O2
Molecular Weight439.41 g/mol
Exact Mass439.16
IUPAC Name4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)c(F)c12)C1CNC(=O)C1
InChIInChI=1S/C20H21F4N5O2/c1-11(13-7-17(30)25-8-13)31-16-6-12(5-15-18(16)19(21)28(2)27-15)14-9-26-29(10-14)4-3-20(22,23)24/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,25,30)/t11-,13?/m1/s1
InChIKeyOQDCCWPHZIIMGQ-JTDNENJMSA-N
XLogP3.43
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 126664270) is 4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)c(F)c12)C1CNC(=O)C1.
What is the InChIKey of 4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is OQDCCWPHZIIMGQ-JTDNENJMSA-N. The full InChI is InChI=1S/C20H21F4N5O2/c1-11(13-7-17(30)25-8-13)31-16-6-12(5-15-18(16)19(21)28(2)27-15)14-9-26-29(10-14)4-3-20(22,23)24/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,25,30)/t11-,13?/m1/s1.
What are the key properties of 4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 439.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 126664270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).