acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane

C25H51F2N5O3 — CID 162729914

About acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane

acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane (PubChem CID 162729914) has the molecular formula C25H51F2N5O3 and a molecular weight of 507.71 g/mol. Its IUPAC name is acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane.

Molecular Properties

• Compound Name: acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane
• PubChem CID: 162729914
• Molecular Formula: C25H51F2N5O3
• Molecular Weight: 507.71 g/mol
• Exact Mass: 507.40
• IUPAC Name: acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane
• SMILES: CC.CC.CC.CC=O.COC.Cc1nc(/C(N)=C(\CO)N(C)N)ccc1N1CCCC(F)(F)C1
• InChI: InChI=1S/C15H23F2N5O.C2H6O.C2H4O.3C2H6/c1-10-12(22-7-3-6-15(16,17)9-22)5-4-11(20-10)14(18)13(8-23)21(2)19;1-3-2;1-2-3;3*1-2/h4-5,23H,3,6-9,18-19H2,1-2H3;1-2H3;2H,1H3;3*1-2H3/b14-13-
• InChIKey: OYHHQUAEPRCOQK-IGMKIZKBSA-N
• XLogP: 4.60
• TPSA: 117.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.71
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane?

The IUPAC name of acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane (CID 162729914) is acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane.

What is the SMILES notation for acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane?

The canonical SMILES for acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane is CC.CC.CC.CC=O.COC.Cc1nc(/C(N)=C(\CO)N(C)N)ccc1N1CCCC(F)(F)C1.

What is the InChIKey of acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane?

The InChIKey is OYHHQUAEPRCOQK-IGMKIZKBSA-N. The full InChI is InChI=1S/C15H23F2N5O.C2H6O.C2H4O.3C2H6/c1-10-12(22-7-3-6-15(16,17)9-22)5-4-11(20-10)14(18)13(8-23)21(2)19;1-3-2;1-2-3;3*1-2/h4-5,23H,3,6-9,18-19H2,1-2H3;1-2H3;2H,1H3;3*1-2H3/b14-13-;;;;;.

What are the key properties of acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane?

acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane has a molecular weight of 507.71 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane is sourced from PubChem (CID 162729914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).