(2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate

C26H33F2N5O3 — CID 91304319

About (2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate

(2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate (PubChem CID 91304319) has the molecular formula C26H33F2N5O3 and a molecular weight of 501.58 g/mol. Its IUPAC name is (2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate
• PubChem CID: 91304319
• Molecular Formula: C26H33F2N5O3
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.26
• IUPAC Name: (2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate
• SMILES: N#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccccc2)NC(=O)ON2CCC3(CC2)CN(C2CC2)C3)CC1
• InChI: InChI=1S/C26H33F2N5O3/c27-26(28,14-19-4-2-1-3-5-19)15-21(22(34)31-25(16-29)8-9-25)30-23(35)36-33-12-10-24(11-13-33)17-32(18-24)20-6-7-20/h1-5,20-21H,6-15,17-18H2,(H,30,35)(H,31,34)/t21-/m0/s1
• InChIKey: UPOBMDNBLYYHFI-NRFANRHFSA-N
• XLogP: 3.00
• TPSA: 97.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate?

The IUPAC name of (2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate (CID 91304319) is (2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate.

What is the SMILES notation for (2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate?

The canonical SMILES for (2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate is N#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccccc2)NC(=O)ON2CCC3(CC2)CN(C2CC2)C3)CC1.

What is the InChIKey of (2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate?

The InChIKey is UPOBMDNBLYYHFI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33F2N5O3/c27-26(28,14-19-4-2-1-3-5-19)15-21(22(34)31-25(16-29)8-9-25)30-23(35)36-33-12-10-24(11-13-33)17-32(18-24)20-6-7-20/h1-5,20-21H,6-15,17-18H2,(H,30,35)(H,31,34)/t21-/m0/s1.

What are the key properties of (2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate?

(2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate has a molecular weight of 501.58 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 91304319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).