7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide

C25H31F3N4O2 — CID 88895179

About 7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide

7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 88895179) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

• Compound Name: 7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide
• PubChem CID: 88895179
• Molecular Formula: C25H31F3N4O2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.24
• IUPAC Name: 7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide
• SMILES: C#CCNC(=O)[C@H](CC(F)(F)Cc1ccccc1F)NC(=O)N1CC2(CCN(C3CC3)CC2)C1
• InChI: InChI=1S/C25H31F3N4O2/c1-2-11-29-22(33)21(15-25(27,28)14-18-5-3-4-6-20(18)26)30-23(34)32-16-24(17-32)9-12-31(13-10-24)19-7-8-19/h1,3-6,19,21H,7-17H2,(H,29,33)(H,30,34)/t21-/m0/s1
• InChIKey: MYDCWXFRYWCVPR-NRFANRHFSA-N
• XLogP: 2.78
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The IUPAC name of 7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide (CID 88895179) is 7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide.

What is the SMILES notation for 7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The canonical SMILES for 7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide is C#CCNC(=O)[C@H](CC(F)(F)Cc1ccccc1F)NC(=O)N1CC2(CCN(C3CC3)CC2)C1.

What is the InChIKey of 7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The InChIKey is MYDCWXFRYWCVPR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-2-11-29-22(33)21(15-25(27,28)14-18-5-3-4-6-20(18)26)30-23(34)32-16-24(17-32)9-12-31(13-10-24)19-7-8-19/h1,3-6,19,21H,7-17H2,(H,29,33)(H,30,34)/t21-/m0/s1.

What are the key properties of 7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide?

7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 88895179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).