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

C21H24FN5O2 — CID 126664227

IUPAC(4R)-4-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCC3)c2)cc2nn(C)c(F)c12)[C@H]1CNC(=O)C1
InChIInChI=1S/C21H24FN5O2/c1-12(14-8-19(28)23-9-14)29-18-7-13(6-17-20(18)21(22)26(2)25-17)15-10-24-27(11-15)16-4-3-5-16/h6-7,10-12,14,16H,3-5,8-9H2,1-2H3,(H,23,28)/t12-,14-/m1/s1
InChIKeyVQAXIQRUWFVBIA-TZMCWYRMSA-N
MW397.45 g/mol
LogP3.20
Rot. Bonds5

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

(4R)-4-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 126664227) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID126664227
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name(4R)-4-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCC3)c2)cc2nn(C)c(F)c12)[C@H]1CNC(=O)C1
InChIInChI=1S/C21H24FN5O2/c1-12(14-8-19(28)23-9-14)29-18-7-13(6-17-20(18)21(22)26(2)25-17)15-10-24-27(11-15)16-4-3-5-16/h6-7,10-12,14,16H,3-5,8-9H2,1-2H3,(H,23,28)/t12-,14-/m1/s1
InChIKeyVQAXIQRUWFVBIA-TZMCWYRMSA-N
XLogP3.20
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 126664227) is (4R)-4-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2cnn(C3CCC3)c2)cc2nn(C)c(F)c12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is VQAXIQRUWFVBIA-TZMCWYRMSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-12(14-8-19(28)23-9-14)29-18-7-13(6-17-20(18)21(22)26(2)25-17)15-10-24-27(11-15)16-4-3-5-16/h6-7,10-12,14,16H,3-5,8-9H2,1-2H3,(H,23,28)/t12-,14-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 397.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 126664227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).