N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide

C26H33F2N5O2 — CID 58054653

About N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide

N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 58054653) has the molecular formula C26H33F2N5O2 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
• PubChem CID: 58054653
• Molecular Formula: C26H33F2N5O2
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.26
• IUPAC Name: N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
• SMILES: N#CC1(CC(=O)[C@H](CCC(F)(F)c2ccncc2)NC(=O)N2CC3(CCN(C4CC4)CC3)C2)CC1
• InChI: InChI=1S/C26H33F2N5O2/c27-26(28,19-4-11-30-12-5-19)6-3-21(22(34)15-24(16-29)7-8-24)31-23(35)33-17-25(18-33)9-13-32(14-10-25)20-1-2-20/h4-5,11-12,20-21H,1-3,6-10,13-15,17-18H2,(H,31,35)/t21-/m0/s1
• InChIKey: IZEOZTYGTWXLMS-NRFANRHFSA-N
• XLogP: 3.85
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The IUPAC name of N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (CID 58054653) is N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.

What is the SMILES notation for N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The canonical SMILES for N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is N#CC1(CC(=O)[C@H](CCC(F)(F)c2ccncc2)NC(=O)N2CC3(CCN(C4CC4)CC3)C2)CC1.

What is the InChIKey of N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The InChIKey is IZEOZTYGTWXLMS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33F2N5O2/c27-26(28,19-4-11-30-12-5-19)6-3-21(22(34)15-24(16-29)7-8-24)31-23(35)33-17-25(18-33)9-13-32(14-10-25)20-1-2-20/h4-5,11-12,20-21H,1-3,6-10,13-15,17-18H2,(H,31,35)/t21-/m0/s1.

What are the key properties of N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-2-oxo-6-pyridin-4-ylhexan-3-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 58054653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).