N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide

C26H35F2N5O3 — CID 76654375

About N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide

N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 76654375) has the molecular formula C26H35F2N5O3 and a molecular weight of 503.59 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
• PubChem CID: 76654375
• Molecular Formula: C26H35F2N5O3
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.27
• IUPAC Name: N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
• SMILES: COCCN1CCC2(CC1)CN(C(=O)NC(CC(F)(F)Cc1ccccc1)C(=O)NC1(C#N)CC1)C2
• InChI: InChI=1S/C26H35F2N5O3/c1-36-14-13-32-11-9-24(10-12-32)18-33(19-24)23(35)30-21(22(34)31-25(17-29)7-8-25)16-26(27,28)15-20-5-3-2-4-6-20/h2-6,21H,7-16,18-19H2,1H3,(H,30,35)(H,31,34)
• InChIKey: CQLQOYWAYDJHPW-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 97.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide (CID 76654375) is N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide.

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

The canonical SMILES for N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide is COCCN1CCC2(CC1)CN(C(=O)NC(CC(F)(F)Cc1ccccc1)C(=O)NC1(C#N)CC1)C2.

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

The InChIKey is CQLQOYWAYDJHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N5O3/c1-36-14-13-32-11-9-24(10-12-32)18-33(19-24)23(35)30-21(22(34)31-25(17-29)7-8-25)16-26(27,28)15-20-5-3-2-4-6-20/h2-6,21H,7-16,18-19H2,1H3,(H,30,35)(H,31,34).

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

N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 503.59 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 76654375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).