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

C26H32F3N5O2 — CID 76654360

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

N-[1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 76654360) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
• PubChem CID: 76654360
• Molecular Formula: C26H32F3N5O2
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-[1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
• SMILES: N#CC1(NC(=O)C(CCC(F)(F)c2ccccc2F)NC(=O)N2CC3(CCN(C4CC4)CC3)C2)CC1
• InChI: InChI=1S/C26H32F3N5O2/c27-20-4-2-1-3-19(20)26(28,29)8-7-21(22(35)32-25(15-30)9-10-25)31-23(36)34-16-24(17-34)11-13-33(14-12-24)18-5-6-18/h1-4,18,21H,5-14,16-17H2,(H,31,36)(H,32,35)
• InChIKey: BYVRFMNNPMWDJK-UHFFFAOYSA-N
• XLogP: 3.51
• 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	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (CID 76654360) is N-[1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-5-(2-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]-5,5-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The canonical SMILES for N-[1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is N#CC1(NC(=O)C(CCC(F)(F)c2ccccc2F)NC(=O)N2CC3(CCN(C4CC4)CC3)C2)CC1.

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

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

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

N-[1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-5-(2-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 3.51, 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]-5,5-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 76654360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).