N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide

C23H28F2N4O2 — CID 58054658

About N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide

N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 58054658) has the molecular formula C23H28F2N4O2 and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide
• PubChem CID: 58054658
• Molecular Formula: C23H28F2N4O2
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.22
• IUPAC Name: N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide
• SMILES: N#CC1(CC(=O)[C@H](CC(F)(F)Cc2cccnc2)NC(=O)N2CCC3(CC2)CC3)CC1
• InChI: InChI=1S/C23H28F2N4O2/c24-23(25,12-17-2-1-9-27-15-17)13-18(19(30)14-22(16-26)5-6-22)28-20(31)29-10-7-21(3-4-21)8-11-29/h1-2,9,15,18H,3-8,10-14H2,(H,28,31)/t18-/m0/s1
• InChIKey: XOQZJONXGXOOOB-SFHVURJKSA-N
• XLogP: 3.87
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	3.87
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-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide?

The IUPAC name of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 58054658) is N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide.

What is the SMILES notation for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide?

The canonical SMILES for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide is N#CC1(CC(=O)[C@H](CC(F)(F)Cc2cccnc2)NC(=O)N2CCC3(CC2)CC3)CC1.

What is the InChIKey of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide?

The InChIKey is XOQZJONXGXOOOB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28F2N4O2/c24-23(25,12-17-2-1-9-27-15-17)13-18(19(30)14-22(16-26)5-6-22)28-20(31)29-10-7-21(3-4-21)8-11-29/h1-2,9,15,18H,3-8,10-14H2,(H,28,31)/t18-/m0/s1.

What are the key properties of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide?

N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 430.50 g/mol, XLogP of 3.87, 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-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 58054658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).