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]cyclopentanecarboxamide

C27H39FN6O — CID 118219267

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]cyclopentanecarboxamide

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]cyclopentanecarboxamide (PubChem CID 118219267) has the molecular formula C27H39FN6O and a molecular weight of 482.65 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]cyclopentanecarboxamide.

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]cyclopentanecarboxamide
• PubChem CID: 118219267
• Molecular Formula: C27H39FN6O
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.32
• 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]cyclopentanecarboxamide
• SMILES: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccc(F)nc1
• InChI: InChI=1S/C27H39FN6O/c1-17(2)26-32-31-18(3)34(26)23-14-21-9-10-22(15-23)33(21)13-12-24(20-8-11-25(28)29-16-20)30-27(35)19-6-4-5-7-19/h8,11,16-17,19,21-24H,4-7,9-10,12-15H2,1-3H3,(H,30,35)/t21?,22?,23?,24-/m0/s1
• InChIKey: YYASPWIDUIBICN-GVWQBGCGSA-N
• XLogP: 4.85
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	4.85
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]cyclopentanecarboxamide?

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]cyclopentanecarboxamide (CID 118219267) 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]cyclopentanecarboxamide.

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]cyclopentanecarboxamide?

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]cyclopentanecarboxamide is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)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]cyclopentanecarboxamide?

The InChIKey is YYASPWIDUIBICN-GVWQBGCGSA-N. The full InChI is InChI=1S/C27H39FN6O/c1-17(2)26-32-31-18(3)34(26)23-14-21-9-10-22(15-23)33(21)13-12-24(20-8-11-25(28)29-16-20)30-27(35)19-6-4-5-7-19/h8,11,16-17,19,21-24H,4-7,9-10,12-15H2,1-3H3,(H,30,35)/t21?,22?,23?,24-/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]cyclopentanecarboxamide?

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]cyclopentanecarboxamide has a molecular weight of 482.65 g/mol, XLogP of 4.85, 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]cyclopentanecarboxamide is sourced from PubChem (CID 118219267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).