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

C28H36FN5O2 — CID 162506561

IUPAC(2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C28H36FN5O2/c1-3-21(35)7-5-4-6-8-23(32-27(36)22-17-28(22)13-15-34(2)16-14-28)25-24(18-30)31-26(33-25)19-9-11-20(29)12-10-19/h9-12,22-23H,3-8,13-17H2,1-2H3,(H,31,33)(H,32,36)/t22-,23+/m1/s1
InChIKeyKTUYYMOKNXBOLX-PKTZIBPZSA-N
MW493.63 g/mol
LogP4.91
Rot. Bonds11

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

(2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506561) has the molecular formula C28H36FN5O2 and a molecular weight of 493.63 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-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-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506561
Molecular FormulaC28H36FN5O2
Molecular Weight493.63 g/mol
Exact Mass493.29
IUPAC Name(2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C28H36FN5O2/c1-3-21(35)7-5-4-6-8-23(32-27(36)22-17-28(22)13-15-34(2)16-14-28)25-24(18-30)31-26(33-25)19-9-11-20(29)12-10-19/h9-12,22-23H,3-8,13-17H2,1-2H3,(H,31,33)(H,32,36)/t22-,23+/m1/s1
InChIKeyKTUYYMOKNXBOLX-PKTZIBPZSA-N
XLogP4.91
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 147338912
CID 147338912
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506638
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506671
(2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506760
(2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162647783
(2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162650292
(2S)-N-[(1S)-1-[4-cyano-2-(2-methylquinolin-6-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162658517
(2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162665723
1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-2-carboxamide
CID 44589485
1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-3-carboxamide
CID 44589486
(S)-1-methyl-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-4-carboxamide
CID 44589487
(S)-2-(4-methylpiperazin-1-yl)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)acetamide
CID 44589488

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-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-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506561) is (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-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-oxononyl]-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-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)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-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is KTUYYMOKNXBOLX-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H36FN5O2/c1-3-21(35)7-5-4-6-8-23(32-27(36)22-17-28(22)13-15-34(2)16-14-28)25-24(18-30)31-26(33-25)19-9-11-20(29)12-10-19/h9-12,22-23H,3-8,13-17H2,1-2H3,(H,31,33)(H,32,36)/t22-,23+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).