N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide

C28H41FN6O — CID 118219363

About N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide

N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide (PubChem CID 118219363) has the molecular formula C28H41FN6O and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide
• PubChem CID: 118219363
• Molecular Formula: C28H41FN6O
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.33
• IUPAC Name: N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide
• SMILES: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(F)nc1
• InChI: InChI=1S/C28H41FN6O/c1-18(2)27-33-32-19(3)35(27)24-15-22-10-11-23(16-24)34(22)14-13-25(21-9-12-26(29)30-17-21)31-28(36)20-7-5-4-6-8-20/h9,12,17-18,20,22-25H,4-8,10-11,13-16H2,1-3H3,(H,31,36)/t22?,23?,24?,25-/m0/s1
• InChIKey: GDMRHZLXSHFOMT-DGGBHQDZSA-N
• XLogP: 5.24
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide?

The IUPAC name of N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide (CID 118219363) is N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide?

The canonical SMILES for N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(F)nc1.

What is the InChIKey of N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide?

The InChIKey is GDMRHZLXSHFOMT-DGGBHQDZSA-N. The full InChI is InChI=1S/C28H41FN6O/c1-18(2)27-33-32-19(3)35(27)24-15-22-10-11-23(16-24)34(22)14-13-25(21-9-12-26(29)30-17-21)31-28(36)20-7-5-4-6-8-20/h9,12,17-18,20,22-25H,4-8,10-11,13-16H2,1-3H3,(H,31,36)/t22?,23?,24?,25-/m0/s1.

What are the key properties of N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide?

N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide has a molecular weight of 496.68 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 118219363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).