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

C26H32F3N5O2 — CID 76654348

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

N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 76654348) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
• PubChem CID: 76654348
• Molecular Formula: C26H32F3N5O2
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
• SMILES: N#CC1(NC(=O)C(CC(F)(F)Cc2ccc(F)cc2)NC(=O)N2CC3(CCN(C4CC4)CC3)C2)CC1
• InChI: InChI=1S/C26H32F3N5O2/c27-19-3-1-18(2-4-19)13-26(28,29)14-21(22(35)32-25(15-30)7-8-25)31-23(36)34-16-24(17-34)9-11-33(12-10-24)20-5-6-20/h1-4,20-21H,5-14,16-17H2,(H,31,36)(H,32,35)
• InChIKey: YAUKZJFHWYYXBV-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (CID 76654348) is N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.

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

The canonical SMILES for N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is N#CC1(NC(=O)C(CC(F)(F)Cc2ccc(F)cc2)NC(=O)N2CC3(CCN(C4CC4)CC3)C2)CC1.

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

The InChIKey is YAUKZJFHWYYXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c27-19-3-1-18(2-4-19)13-26(28,29)14-21(22(35)32-25(15-30)7-8-25)31-23(36)34-16-24(17-34)9-11-33(12-10-24)20-5-6-20/h1-4,20-21H,5-14,16-17H2,(H,31,36)(H,32,35).

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

N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 76654348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).