3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide

C26H32F3N5O2 — CID 140542510

About 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide

3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 140542510) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
• PubChem CID: 140542510
• Molecular Formula: C26H32F3N5O2
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.25
• IUPAC Name: 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
• SMILES: N#CC1(NC(=O)[C@@H](CC(F)(F)Cc2ccccc2F)C2N(C(N)=O)CC23CCN(C2CC2)CC3)CC1
• InChI: InChI=1S/C26H32F3N5O2/c27-20-4-2-1-3-17(20)13-26(28,29)14-19(22(35)32-25(15-30)7-8-25)21-24(16-34(21)23(31)36)9-11-33(12-10-24)18-5-6-18/h1-4,18-19,21H,5-14,16H2,(H2,31,36)(H,32,35)/t19-,21?/m0/s1
• InChIKey: MOQPTQXGMZBDER-ZQRQZVKFSA-N
• XLogP: 3.19
• TPSA: 102.46 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	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The IUPAC name of 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (CID 140542510) is 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.

What is the SMILES notation for 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The canonical SMILES for 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is N#CC1(NC(=O)[C@@H](CC(F)(F)Cc2ccccc2F)C2N(C(N)=O)CC23CCN(C2CC2)CC3)CC1.

What is the InChIKey of 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

The InChIKey is MOQPTQXGMZBDER-ZQRQZVKFSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c27-20-4-2-1-3-17(20)13-26(28,29)14-19(22(35)32-25(15-30)7-8-25)21-24(16-34(21)23(31)36)9-11-33(12-10-24)18-5-6-18/h1-4,18-19,21H,5-14,16H2,(H2,31,36)(H,32,35)/t19-,21?/m0/s1.

What are the key properties of 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?

3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-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 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 140542510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).