acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine

C24H38F2N8O3 — CID 162730136

About acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine

acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine (PubChem CID 162730136) has the molecular formula C24H38F2N8O3 and a molecular weight of 524.62 g/mol. Its IUPAC name is acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine.

Molecular Properties

• Compound Name: acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine
• PubChem CID: 162730136
• Molecular Formula: C24H38F2N8O3
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.30
• IUPAC Name: acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine
• SMILES: CC(=O)O.CCc1nc(/C(N)=C(\COc2cnn(CC(C)C)n2)N(C)N)ccc1N1CCCC(F)(F)C1
• InChI: InChI=1S/C22H34F2N8O.C2H4O2/c1-5-16-18(31-10-6-9-22(23,24)14-31)8-7-17(28-16)21(25)19(30(4)26)13-33-20-11-27-32(29-20)12-15(2)3;1-2(3)4/h7-8,11,15H,5-6,9-10,12-14,25-26H2,1-4H3;1H3,(H,3,4)/b21-19-
• InChIKey: HAHAPWIBLUIQQZ-WQGAEACMSA-N
• XLogP: 2.73
• TPSA: 148.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine?

The IUPAC name of acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine (CID 162730136) is acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine.

What is the SMILES notation for acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine?

The canonical SMILES for acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine is CC(=O)O.CCc1nc(/C(N)=C(\COc2cnn(CC(C)C)n2)N(C)N)ccc1N1CCCC(F)(F)C1.

What is the InChIKey of acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine?

The InChIKey is HAHAPWIBLUIQQZ-WQGAEACMSA-N. The full InChI is InChI=1S/C22H34F2N8O.C2H4O2/c1-5-16-18(31-10-6-9-22(23,24)14-31)8-7-17(28-16)21(25)19(30(4)26)13-33-20-11-27-32(29-20)12-15(2)3;1-2(3)4/h7-8,11,15H,5-6,9-10,12-14,25-26H2,1-4H3;1H3,(H,3,4)/b21-19-;.

What are the key properties of acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine?

acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine has a molecular weight of 524.62 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-[2-(2-methylpropyl)triazol-4-yl]oxyprop-1-en-1-amine is sourced from PubChem (CID 162730136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).