N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide

C30H32FN5O3 — CID 122488245

About N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide

N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide (PubChem CID 122488245) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide
• PubChem CID: 122488245
• Molecular Formula: C30H32FN5O3
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.25
• IUPAC Name: N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide
• SMILES: O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CC2(COC2)C1)c1ccc(-c2cccnn2)cc1
• InChI: InChI=1S/C30H32FN5O3/c31-23-11-9-20(10-12-23)24-15-27(24)32-13-1-4-26(29(38)36-16-30(17-36)18-39-19-30)34-28(37)22-7-5-21(6-8-22)25-3-2-14-33-35-25/h2-3,5-12,14,24,26-27,32H,1,4,13,15-19H2,(H,34,37)/t24-,26-,27+/m0/s1
• InChIKey: FPJALPKIVMVNGL-DOEKTCAHSA-N
• XLogP: 3.17
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide?

The IUPAC name of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide (CID 122488245) is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide.

What is the SMILES notation for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide?

The canonical SMILES for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide is O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CC2(COC2)C1)c1ccc(-c2cccnn2)cc1.

What is the InChIKey of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide?

The InChIKey is FPJALPKIVMVNGL-DOEKTCAHSA-N. The full InChI is InChI=1S/C30H32FN5O3/c31-23-11-9-20(10-12-23)24-15-27(24)32-13-1-4-26(29(38)36-16-30(17-36)18-39-19-30)34-28(37)22-7-5-21(6-8-22)25-3-2-14-33-35-25/h2-3,5-12,14,24,26-27,32H,1,4,13,15-19H2,(H,34,37)/t24-,26-,27+/m0/s1.

What are the key properties of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide?

N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide has a molecular weight of 529.62 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopentan-2-yl]-4-pyridazin-3-ylbenzamide is sourced from PubChem (CID 122488245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).