N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide

C25H32F2N4O2 — CID 58054723

About N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide

N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 58054723) has the molecular formula C25H32F2N4O2 and a molecular weight of 458.55 g/mol. Its IUPAC name is N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
• PubChem CID: 58054723
• Molecular Formula: C25H32F2N4O2
• Molecular Weight: 458.55 g/mol
• Exact Mass: 458.25
• IUPAC Name: N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
• SMILES: CN1CCC2(CC1)CN(C(=O)N[C@@H](CC(F)(F)Cc1ccccc1)C(=O)CC1(C#N)CC1)C2
• InChI: InChI=1S/C25H32F2N4O2/c1-30-11-9-24(10-12-30)17-31(18-24)22(33)29-20(21(32)15-23(16-28)7-8-23)14-25(26,27)13-19-5-3-2-4-6-19/h2-6,20H,7-15,17-18H2,1H3,(H,29,33)/t20-/m0/s1
• InChIKey: OKZPMHBMLUCZBK-FQEVSTJZSA-N
• XLogP: 3.62
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The IUPAC name of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (CID 58054723) is N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.

What is the SMILES notation for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The canonical SMILES for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is CN1CCC2(CC1)CN(C(=O)N[C@@H](CC(F)(F)Cc1ccccc1)C(=O)CC1(C#N)CC1)C2.

What is the InChIKey of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The InChIKey is OKZPMHBMLUCZBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32F2N4O2/c1-30-11-9-24(10-12-30)17-31(18-24)22(33)29-20(21(32)15-23(16-28)7-8-23)14-25(26,27)13-19-5-3-2-4-6-19/h2-6,20H,7-15,17-18H2,1H3,(H,29,33)/t20-/m0/s1.

What are the key properties of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 458.55 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 58054723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).