acetic acid;(Z)-2-[amino(methyl)amino]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxy]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-en-1-amine

C23H33F2N7O4 — CID 162730146

About acetic acid;(Z)-2-[amino(methyl)amino]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxy]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-en-1-amine

acetic acid;(Z)-2-[amino(methyl)amino]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxy]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-en-1-amine (PubChem CID 162730146) has the molecular formula C23H33F2N7O4 and a molecular weight of 509.56 g/mol. Its IUPAC name is acetic acid;(Z)-2-[amino(methyl)amino]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxy]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-en-1-amine.

Molecular Properties

• Compound Name: acetic acid;(Z)-2-[amino(methyl)amino]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxy]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-en-1-amine
• PubChem CID: 162730146
• Molecular Formula: C23H33F2N7O4
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.26
• IUPAC Name: acetic acid;(Z)-2-[amino(methyl)amino]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxy]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-en-1-amine
• SMILES: CC(=O)O.CCc1nc(/C(N)=C(\COc2noc(C3CC3)n2)N(C)N)ccc1N1CCCC(F)(F)C1
• InChI: InChI=1S/C21H29F2N7O2.C2H4O2/c1-3-14-16(30-10-4-9-21(22,23)12-30)8-7-15(26-14)18(24)17(29(2)25)11-31-20-27-19(32-28-20)13-5-6-13;1-2(3)4/h7-8,13H,3-6,9-12,24-25H2,1-2H3;1H3,(H,3,4)/b18-17-
• InChIKey: KCVPBEIPIXLWBN-YBFBCAGJSA-N
• XLogP: 2.74
• TPSA: 156.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	2.74
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]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxy]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-en-1-amine?

The IUPAC name of acetic acid;(Z)-2-[amino(methyl)amino]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxy]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-en-1-amine (CID 162730146) is acetic acid;(Z)-2-[amino(methyl)amino]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxy]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-en-1-amine.

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

The canonical SMILES for acetic acid;(Z)-2-[amino(methyl)amino]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxy]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-en-1-amine is CC(=O)O.CCc1nc(/C(N)=C(\COc2noc(C3CC3)n2)N(C)N)ccc1N1CCCC(F)(F)C1.

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

The InChIKey is KCVPBEIPIXLWBN-YBFBCAGJSA-N. The full InChI is InChI=1S/C21H29F2N7O2.C2H4O2/c1-3-14-16(30-10-4-9-21(22,23)12-30)8-7-15(26-14)18(24)17(29(2)25)11-31-20-27-19(32-28-20)13-5-6-13;1-2(3)4/h7-8,13H,3-6,9-12,24-25H2,1-2H3;1H3,(H,3,4)/b18-17-;.

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

acetic acid;(Z)-2-[amino(methyl)amino]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxy]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-en-1-amine has a molecular weight of 509.56 g/mol, XLogP of 2.74, 8 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]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxy]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-en-1-amine is sourced from PubChem (CID 162730146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).