acetaldehyde;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol

C24H37F2N7O3 — CID 162730321

About acetaldehyde;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol

acetaldehyde;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol (PubChem CID 162730321) has the molecular formula C24H37F2N7O3 and a molecular weight of 509.60 g/mol. Its IUPAC name is acetaldehyde;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol.

Molecular Properties

• Compound Name: acetaldehyde;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol
• PubChem CID: 162730321
• Molecular Formula: C24H37F2N7O3
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.29
• IUPAC Name: acetaldehyde;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol
• SMILES: CC=O.CCCc1ccc(=O)n(C/C(=C(/N)c2cnc(N3CCCC(F)(F)C3)cn2)N(C)N)c1.CO
• InChI: InChI=1S/C21H29F2N7O.C2H4O.CH4O/c1-3-5-15-6-7-19(31)30(12-15)13-17(28(2)25)20(24)16-10-27-18(11-26-16)29-9-4-8-21(22,23)14-29;1-2-3;1-2/h6-7,10-12H,3-5,8-9,13-14,24-25H2,1-2H3;2H,1H3;2H,1H3/b20-17-
• InChIKey: DGFJFRPQKNJZTN-RMBYUSIPSA-N
• XLogP: 1.77
• TPSA: 143.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol?

The IUPAC name of acetaldehyde;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol (CID 162730321) is acetaldehyde;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol.

What is the SMILES notation for acetaldehyde;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol?

The canonical SMILES for acetaldehyde;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol is CC=O.CCCc1ccc(=O)n(C/C(=C(/N)c2cnc(N3CCCC(F)(F)C3)cn2)N(C)N)c1.CO.

What is the InChIKey of acetaldehyde;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol?

The InChIKey is DGFJFRPQKNJZTN-RMBYUSIPSA-N. The full InChI is InChI=1S/C21H29F2N7O.C2H4O.CH4O/c1-3-5-15-6-7-19(31)30(12-15)13-17(28(2)25)20(24)16-10-27-18(11-26-16)29-9-4-8-21(22,23)14-29;1-2-3;1-2/h6-7,10-12H,3-5,8-9,13-14,24-25H2,1-2H3;2H,1H3;2H,1H3/b20-17-;;.

What are the key properties of acetaldehyde;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol?

acetaldehyde;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol has a molecular weight of 509.60 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)pyrazin-2-yl]prop-2-enyl]-5-propylpyridin-2-one;methanol is sourced from PubChem (CID 162730321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).