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

C25H32F2N6O3 — CID 91341597

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

(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-pyridin-2-ylpentan-2-yl]carbamate (PubChem CID 91341597) has the molecular formula C25H32F2N6O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is (7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-pyridin-2-ylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: (7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-pyridin-2-ylpentan-2-yl]carbamate
• PubChem CID: 91341597
• Molecular Formula: C25H32F2N6O3
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.25
• IUPAC Name: (7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-pyridin-2-ylpentan-2-yl]carbamate
• SMILES: N#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccccn2)NC(=O)ON2CC3(CCN(C4CC4)CC3)C2)CC1
• InChI: InChI=1S/C25H32F2N6O3/c26-25(27,13-18-3-1-2-10-29-18)14-20(21(34)31-24(15-28)6-7-24)30-22(35)36-33-16-23(17-33)8-11-32(12-9-23)19-4-5-19/h1-3,10,19-20H,4-9,11-14,16-17H2,(H,30,35)(H,31,34)/t20-/m0/s1
• InChIKey: VSEJIFLZRIMUPP-FQEVSTJZSA-N
• XLogP: 2.39
• TPSA: 110.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-pyridin-2-ylpentan-2-yl]carbamate (CID 91341597) is (7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-pyridin-2-ylpentan-2-yl]carbamate.

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

The canonical SMILES for (7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-pyridin-2-ylpentan-2-yl]carbamate is N#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccccn2)NC(=O)ON2CC3(CCN(C4CC4)CC3)C2)CC1.

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

The InChIKey is VSEJIFLZRIMUPP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32F2N6O3/c26-25(27,13-18-3-1-2-10-29-18)14-20(21(34)31-24(15-28)6-7-24)30-22(35)36-33-16-23(17-33)8-11-32(12-9-23)19-4-5-19/h1-3,10,19-20H,4-9,11-14,16-17H2,(H,30,35)(H,31,34)/t20-/m0/s1.

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

(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-pyridin-2-ylpentan-2-yl]carbamate has a molecular weight of 502.57 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-pyridin-2-ylpentan-2-yl]carbamate is sourced from PubChem (CID 91341597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).