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

C22H33F2N5O2 — CID 140542470

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

3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 140542470) has the molecular formula C22H33F2N5O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-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-1-oxoheptan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
• PubChem CID: 140542470
• Molecular Formula: C22H33F2N5O2
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.26
• IUPAC Name: 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
• SMILES: CCCC(F)(F)C[C@H](C(=O)NC1(C#N)CC1)C1N(C(N)=O)CC12CCN(C1CC1)CC2
• InChI: InChI=1S/C22H33F2N5O2/c1-2-5-22(23,24)12-16(18(30)27-21(13-25)6-7-21)17-20(14-29(17)19(26)31)8-10-28(11-9-20)15-3-4-15/h15-17H,2-12,14H2,1H3,(H2,26,31)(H,27,30)/t16-,17?/m0/s1
• InChIKey: OITDHMOROVKQSS-BHWOMJMDSA-N
• XLogP: 2.61
• TPSA: 102.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	2.61
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-1-oxoheptan-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-1-oxoheptan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (CID 140542470) is 3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-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-1-oxoheptan-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-1-oxoheptan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is CCCC(F)(F)C[C@H](C(=O)NC1(C#N)CC1)C1N(C(N)=O)CC12CCN(C1CC1)CC2.

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

The InChIKey is OITDHMOROVKQSS-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H33F2N5O2/c1-2-5-22(23,24)12-16(18(30)27-21(13-25)6-7-21)17-20(14-29(17)19(26)31)8-10-28(11-9-20)15-3-4-15/h15-17H,2-12,14H2,1H3,(H2,26,31)(H,27,30)/t16-,17?/m0/s1.

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

3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 2.61, 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-1-oxoheptan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 140542470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).