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Ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C24H33FN6O2 — CID 171849483

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

IUPACethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4cc(C)nn4C)CC3)C2)C1
InChIInChI=1S/C24H33FN6O2/c1-4-33-23(32)31-15-24(16-31)6-5-19(13-24)29-7-9-30(10-8-29)22-20(12-18(25)14-26-22)21-11-17(2)27-28(21)3/h11-12,14,19H,4-10,13,15-16H2,1-3H3/t19-/m1/s1
InChIKeyRKFKZDBMGGLSFY-LJQANCHMSA-N
MW456.57 g/mol
LogP3.06
Rot. Bonds4

About Ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

Ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171849483) has the molecular formula C24H33FN6O2 and a molecular weight of 456.57 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound NameEthyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID171849483
Molecular FormulaC24H33FN6O2
Molecular Weight456.57 g/mol
Exact Mass456.26
IUPAC Nameethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4cc(C)nn4C)CC3)C2)C1
InChIInChI=1S/C24H33FN6O2/c1-4-33-23(32)31-15-24(16-31)6-5-19(13-24)29-7-9-30(10-8-29)22-20(12-18(25)14-26-22)21-11-17(2)27-28(21)3/h11-12,14,19H,4-10,13,15-16H2,1-3H3/t19-/m1/s1
InChIKeyRKFKZDBMGGLSFY-LJQANCHMSA-N
XLogP3.06
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of Ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171849483) is ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for Ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for Ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4cc(C)nn4C)CC3)C2)C1.
What is the InChIKey of Ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is RKFKZDBMGGLSFY-LJQANCHMSA-N. The full InChI is InChI=1S/C24H33FN6O2/c1-4-33-23(32)31-15-24(16-31)6-5-19(13-24)29-7-9-30(10-8-29)22-20(12-18(25)14-26-22)21-11-17(2)27-28(21)3/h11-12,14,19H,4-10,13,15-16H2,1-3H3/t19-/m1/s1.
What are the key properties of Ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
Ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171849483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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