(2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide

C29H37FN6O4 — CID 166721833

IUPAC(2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCN1CCC2(CC1)C[C@@H]2C(=O)NC(CCCCCC(=O)c1ncco1)c1ncc(-c2cc(OC)ncc2F)[nH]1
InChIInChI=1S/C29H37FN6O4/c1-3-36-12-9-29(10-13-36)16-20(29)27(38)35-22(7-5-4-6-8-24(37)28-31-11-14-40-28)26-33-18-23(34-26)19-15-25(39-2)32-17-21(19)30/h11,14-15,17-18,20,22H,3-10,12-13,16H2,1-2H3,(H,33,34)(H,35,38)/t20-,22?/m1/s1
InChIKeyIMRRVABDEDKYSP-PSDZMVHGSA-N
MW552.65 g/mol
LogP4.72
Rot. Bonds13

About (2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 166721833) has the molecular formula C29H37FN6O4 and a molecular weight of 552.65 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID166721833
Molecular FormulaC29H37FN6O4
Molecular Weight552.65 g/mol
Exact Mass552.29
IUPAC Name(2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCN1CCC2(CC1)C[C@@H]2C(=O)NC(CCCCCC(=O)c1ncco1)c1ncc(-c2cc(OC)ncc2F)[nH]1
InChIInChI=1S/C29H37FN6O4/c1-3-36-12-9-29(10-13-36)16-20(29)27(38)35-22(7-5-4-6-8-24(37)28-31-11-14-40-28)26-33-18-23(34-26)19-15-25(39-2)32-17-21(19)30/h11,14-15,17-18,20,22H,3-10,12-13,16H2,1-2H3,(H,33,34)(H,35,38)/t20-,22?/m1/s1
InChIKeyIMRRVABDEDKYSP-PSDZMVHGSA-N
XLogP4.72
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 166721833) is (2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide is CCN1CCC2(CC1)C[C@@H]2C(=O)NC(CCCCCC(=O)c1ncco1)c1ncc(-c2cc(OC)ncc2F)[nH]1.
What is the InChIKey of (2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is IMRRVABDEDKYSP-PSDZMVHGSA-N. The full InChI is InChI=1S/C29H37FN6O4/c1-3-36-12-9-29(10-13-36)16-20(29)27(38)35-22(7-5-4-6-8-24(37)28-31-11-14-40-28)26-33-18-23(34-26)19-15-25(39-2)32-17-21(19)30/h11,14-15,17-18,20,22H,3-10,12-13,16H2,1-2H3,(H,33,34)(H,35,38)/t20-,22?/m1/s1.
What are the key properties of (2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 552.65 g/mol, XLogP of 4.72, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-ethyl-N-[1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 166721833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).