N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

C30H36FN7O2 — CID 122460447

About N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (PubChem CID 122460447) has the molecular formula C30H36FN7O2 and a molecular weight of 545.66 g/mol. Its IUPAC name is N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• PubChem CID: 122460447
• Molecular Formula: C30H36FN7O2
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.29
• IUPAC Name: N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• SMILES: O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCN2CCC1CC2)c1ccc(-n2ccnn2)cc1
• InChI: InChI=1S/C30H36FN7O2/c31-23-7-3-21(4-8-23)26-20-28(26)32-13-1-2-27(30(40)37-19-18-36-15-11-24(37)12-16-36)34-29(39)22-5-9-25(10-6-22)38-17-14-33-35-38/h3-10,14,17,24,26-28,32H,1-2,11-13,15-16,18-20H2,(H,34,39)/t26-,27-,28+/m0/s1
• InChIKey: WGTDDZDFFWSDNE-HZFUHODCSA-N
• XLogP: 2.74
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The IUPAC name of N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (CID 122460447) is N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The canonical SMILES for N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCN2CCC1CC2)c1ccc(-n2ccnn2)cc1.

What is the InChIKey of N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The InChIKey is WGTDDZDFFWSDNE-HZFUHODCSA-N. The full InChI is InChI=1S/C30H36FN7O2/c31-23-7-3-21(4-8-23)26-20-28(26)32-13-1-2-27(30(40)37-19-18-36-15-11-24(37)12-16-36)34-29(39)22-5-9-25(10-6-22)38-17-14-33-35-38/h3-10,14,17,24,26-28,32H,1-2,11-13,15-16,18-20H2,(H,34,39)/t26-,27-,28+/m0/s1.

What are the key properties of N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide has a molecular weight of 545.66 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 122460447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).