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

C24H30FN5O3 — CID 171092568

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

IUPACethyl (6R)-6-[4-(5-fluoro-2-pyrazin-2-yl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCC(O)(c4cc(F)cnc4-c4cnccn4)CC3)C2)C1
InChIInChI=1S/C24H30FN5O3/c1-2-33-22(31)30-15-23(16-30)4-3-18(12-23)29-9-5-24(32,6-10-29)19-11-17(25)13-28-21(19)20-14-26-7-8-27-20/h7-8,11,13-14,18,32H,2-6,9-10,12,15-16H2,1H3/t18-/m1/s1
InChIKeyKJQBPOVKQXYQHT-GOSISDBHSA-N
MW455.53 g/mol
LogP2.97
Rot. Bonds4

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

Ethyl (6R)-6-[4-(5-fluoro-2-pyrazin-2-yl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171092568) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is ethyl (6R)-6-[4-(5-fluoro-2-pyrazin-2-yl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound NameEthyl (6R)-6-[4-(5-fluoro-2-pyrazin-2-yl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID171092568
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC Nameethyl (6R)-6-[4-(5-fluoro-2-pyrazin-2-yl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCC(O)(c4cc(F)cnc4-c4cnccn4)CC3)C2)C1
InChIInChI=1S/C24H30FN5O3/c1-2-33-22(31)30-15-23(16-30)4-3-18(12-23)29-9-5-24(32,6-10-29)19-11-17(25)13-28-21(19)20-14-26-7-8-27-20/h7-8,11,13-14,18,32H,2-6,9-10,12,15-16H2,1H3/t18-/m1/s1
InChIKeyKJQBPOVKQXYQHT-GOSISDBHSA-N
XLogP2.97
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Ethyl (6R)-6-[4-(5-fluoro-2-pyrazin-2-yl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of Ethyl (6R)-6-[4-(5-fluoro-2-pyrazin-2-yl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171092568) is ethyl (6R)-6-[4-(5-fluoro-2-pyrazin-2-yl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for Ethyl (6R)-6-[4-(5-fluoro-2-pyrazin-2-yl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for Ethyl (6R)-6-[4-(5-fluoro-2-pyrazin-2-yl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCC(O)(c4cc(F)cnc4-c4cnccn4)CC3)C2)C1.
What is the InChIKey of Ethyl (6R)-6-[4-(5-fluoro-2-pyrazin-2-yl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is KJQBPOVKQXYQHT-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-2-33-22(31)30-15-23(16-30)4-3-18(12-23)29-9-5-24(32,6-10-29)19-11-17(25)13-28-21(19)20-14-26-7-8-27-20/h7-8,11,13-14,18,32H,2-6,9-10,12,15-16H2,1H3/t18-/m1/s1.
What are the key properties of Ethyl (6R)-6-[4-(5-fluoro-2-pyrazin-2-yl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
Ethyl (6R)-6-[4-(5-fluoro-2-pyrazin-2-yl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl (6R)-6-[4-(5-fluoro-2-pyrazin-2-yl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171092568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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