N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide

C21H31F2N5O2 — CID 76654345

About N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide

N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 76654345) has the molecular formula C21H31F2N5O2 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
• PubChem CID: 76654345
• Molecular Formula: C21H31F2N5O2
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.24
• IUPAC Name: N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
• SMILES: N#CCNC(=O)C(CC(F)(F)CC1CC1)NC(=O)N1CC2(CCN(C3CC3)CC2)C1
• InChI: InChI=1S/C21H31F2N5O2/c22-21(23,11-15-1-2-15)12-17(18(29)25-8-7-24)26-19(30)28-13-20(14-28)5-9-27(10-6-20)16-3-4-16/h15-17H,1-6,8-14H2,(H,25,29)(H,26,30)
• InChIKey: QHXKSJGBJDOPHN-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The IUPAC name of N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (CID 76654345) is N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.

What is the SMILES notation for N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The canonical SMILES for N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is N#CCNC(=O)C(CC(F)(F)CC1CC1)NC(=O)N1CC2(CCN(C3CC3)CC2)C1.

What is the InChIKey of N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The InChIKey is QHXKSJGBJDOPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N5O2/c22-21(23,11-15-1-2-15)12-17(18(29)25-8-7-24)26-19(30)28-13-20(14-28)5-9-27(10-6-20)16-3-4-16/h15-17H,1-6,8-14H2,(H,25,29)(H,26,30).

What are the key properties of N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 76654345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).