acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one

C28H36F2N6O3 — CID 162729883

About acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one

acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one (PubChem CID 162729883) has the molecular formula C28H36F2N6O3 and a molecular weight of 542.63 g/mol. Its IUPAC name is acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one.

Molecular Properties

• Compound Name: acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one
• PubChem CID: 162729883
• Molecular Formula: C28H36F2N6O3
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.28
• IUPAC Name: acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one
• SMILES: CC(=O)O.CCc1nc(/C(N)=C(\Cn2ccc(C#CC3CC3)cc2=O)N(C)N)ccc1N1CCCC(F)(F)C1
• InChI: InChI=1S/C26H32F2N6O.C2H4O2/c1-3-20-22(34-13-4-12-26(27,28)17-34)10-9-21(31-20)25(29)23(32(2)30)16-33-14-11-19(15-24(33)35)8-7-18-5-6-18;1-2(3)4/h9-11,14-15,18H,3-6,12-13,16-17,29-30H2,1-2H3;1H3,(H,3,4)/b25-23-
• InChIKey: LTBJBVQIYNVGLG-ADYMNVQMSA-N
• XLogP: 3.03
• TPSA: 130.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one?

The IUPAC name of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one (CID 162729883) is acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one.

What is the SMILES notation for acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one?

The canonical SMILES for acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one is CC(=O)O.CCc1nc(/C(N)=C(\Cn2ccc(C#CC3CC3)cc2=O)N(C)N)ccc1N1CCCC(F)(F)C1.

What is the InChIKey of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one?

The InChIKey is LTBJBVQIYNVGLG-ADYMNVQMSA-N. The full InChI is InChI=1S/C26H32F2N6O.C2H4O2/c1-3-20-22(34-13-4-12-26(27,28)17-34)10-9-21(31-20)25(29)23(32(2)30)16-33-14-11-19(15-24(33)35)8-7-18-5-6-18;1-2(3)4/h9-11,14-15,18H,3-6,12-13,16-17,29-30H2,1-2H3;1H3,(H,3,4)/b25-23-;.

What are the key properties of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one?

acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one has a molecular weight of 542.63 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(2-cyclopropylethynyl)pyridin-2-one is sourced from PubChem (CID 162729883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).