N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide

C19H33F2N5O2 — CID 70307005

About N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide

N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 70307005) has the molecular formula C19H33F2N5O2 and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
• PubChem CID: 70307005
• Molecular Formula: C19H33F2N5O2
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.26
• IUPAC Name: N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
• SMILES: CN1CCC(N)(NC(=O)[C@H](CC(C)(F)F)NC(=O)N2CCC3(CC2)CC3)CC1
• InChI: InChI=1S/C19H33F2N5O2/c1-17(20,21)13-14(15(27)24-19(22)7-9-25(2)10-8-19)23-16(28)26-11-5-18(3-4-18)6-12-26/h14H,3-13,22H2,1-2H3,(H,23,28)(H,24,27)/t14-/m0/s1
• InChIKey: KTVCUBDDPQBVCZ-AWEZNQCLSA-N
• XLogP: 1.48
• TPSA: 90.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.50
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?

The IUPAC name of N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 70307005) is N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?

The canonical SMILES for N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide is CN1CCC(N)(NC(=O)[C@H](CC(C)(F)F)NC(=O)N2CCC3(CC2)CC3)CC1.

What is the InChIKey of N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?

The InChIKey is KTVCUBDDPQBVCZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H33F2N5O2/c1-17(20,21)13-14(15(27)24-19(22)7-9-25(2)10-8-19)23-16(28)26-11-5-18(3-4-18)6-12-26/h14H,3-13,22H2,1-2H3,(H,23,28)(H,24,27)/t14-/m0/s1.

What are the key properties of N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?

N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 401.50 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 70307005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).