(2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

C29H33FN6O3 — CID 155925023

IUPAC(2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C29H33FN6O3/c1-36-14-11-29(12-15-36)17-21(29)27(38)34-22(5-3-2-4-6-24(37)28-32-13-16-39-28)25-23(18-31)33-26(35-25)19-7-9-20(30)10-8-19/h7-10,13,16,21-22H,2-6,11-12,14-15,17H2,1H3,(H,33,35)(H,34,38)/t21-,22+/m1/s1
InChIKeyRUZAXWOLPJIQDT-YADHBBJMSA-N
MW532.62 g/mol
LogP4.80
Rot. Bonds11

About (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 155925023) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID155925023
Molecular FormulaC29H33FN6O3
Molecular Weight532.62 g/mol
Exact Mass532.26
IUPAC Name(2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C29H33FN6O3/c1-36-14-11-29(12-15-36)17-21(29)27(38)34-22(5-3-2-4-6-24(37)28-32-13-16-39-28)25-23(18-31)33-26(35-25)19-7-9-20(30)10-8-19/h7-10,13,16,21-22H,2-6,11-12,14-15,17H2,1H3,(H,33,35)(H,34,38)/t21-,22+/m1/s1
InChIKeyRUZAXWOLPJIQDT-YADHBBJMSA-N
XLogP4.80
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 155925023) is (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1C#N.
What is the InChIKey of (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is RUZAXWOLPJIQDT-YADHBBJMSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-36-14-11-29(12-15-36)17-21(29)27(38)34-22(5-3-2-4-6-24(37)28-32-13-16-39-28)25-23(18-31)33-26(35-25)19-7-9-20(30)10-8-19/h7-10,13,16,21-22H,2-6,11-12,14-15,17H2,1H3,(H,33,35)(H,34,38)/t21-,22+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 155925023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).