(2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide

C29H40F2N4O3 — CID 162674059

About (2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162674059) has the molecular formula C29H40F2N4O3 and a molecular weight of 530.66 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 162674059
• Molecular Formula: C29H40F2N4O3
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.31
• IUPAC Name: (2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(F)cc(F)c2OC)[nH]1
• InChI: InChI=1S/C29H40F2N4O3/c1-4-20(36)9-7-6-8-10-24(34-28(37)22-17-29(22)11-13-35(5-2)14-12-29)27-32-18-25(33-27)21-15-19(30)16-23(31)26(21)38-3/h15-16,18,22,24H,4-14,17H2,1-3H3,(H,32,33)(H,34,37)/t22-,24+/m1/s1
• InChIKey: KMKZXUFHLBKPAD-VWNXMTODSA-N
• XLogP: 5.57
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162674059) is (2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(F)cc(F)c2OC)[nH]1.

What is the InChIKey of (2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is KMKZXUFHLBKPAD-VWNXMTODSA-N. The full InChI is InChI=1S/C29H40F2N4O3/c1-4-20(36)9-7-6-8-10-24(34-28(37)22-17-29(22)11-13-35(5-2)14-12-29)27-32-18-25(33-27)21-15-19(30)16-23(31)26(21)38-3/h15-16,18,22,24H,4-14,17H2,1-3H3,(H,32,33)(H,34,37)/t22-,24+/m1/s1.

What are the key properties of (2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 530.66 g/mol, XLogP of 5.57, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[5-(3,5-difluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162674059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).