(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one

C22H28N6O2 — CID 118386401

IUPAC(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C22H28N6O2/c1-14(16-9-22(29)24-10-16)30-21-8-15(7-20-19(21)13-27(2)26-20)17-11-25-28(12-17)18-3-5-23-6-4-18/h7-8,11-14,16,18,23H,3-6,9-10H2,1-2H3,(H,24,29)/t14-,16-/m1/s1
InChIKeyXBGNBDWNHXZVQA-GDBMZVCRSA-N
MW408.51 g/mol
LogP2.26
Rot. Bonds5

About (4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 118386401) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID118386401
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C22H28N6O2/c1-14(16-9-22(29)24-10-16)30-21-8-15(7-20-19(21)13-27(2)26-20)17-11-25-28(12-17)18-3-5-23-6-4-18/h7-8,11-14,16,18,23H,3-6,9-10H2,1-2H3,(H,24,29)/t14-,16-/m1/s1
InChIKeyXBGNBDWNHXZVQA-GDBMZVCRSA-N
XLogP2.26
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 118386401) is (4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is XBGNBDWNHXZVQA-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-14(16-9-22(29)24-10-16)30-21-8-15(7-20-19(21)13-27(2)26-20)17-11-25-28(12-17)18-3-5-23-6-4-18/h7-8,11-14,16,18,23H,3-6,9-10H2,1-2H3,(H,24,29)/t14-,16-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 408.51 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 118386401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).