2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

C26H36F2N6O3 — CID 162730016

About 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (PubChem CID 162730016) has the molecular formula C26H36F2N6O3 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
• PubChem CID: 162730016
• Molecular Formula: C26H36F2N6O3
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.28
• IUPAC Name: 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
• SMILES: CCCc1ccc(=O)n(C/C(=C(/N)c2ccc(N3CC(CC(=O)O)CC(F)(F)C3)c(CC)n2)N(C)N)c1
• InChI: InChI=1S/C26H36F2N6O3/c1-4-6-17-7-10-23(35)33(13-17)15-22(32(3)30)25(29)20-8-9-21(19(5-2)31-20)34-14-18(11-24(36)37)12-26(27,28)16-34/h7-10,13,18H,4-6,11-12,14-16,29-30H2,1-3H3,(H,36,37)/b25-22-
• InChIKey: REYCWHRANXWRGU-LVWGJNHUSA-N
• XLogP: 2.83
• TPSA: 130.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	2.83
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (CID 162730016) is 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is CCCc1ccc(=O)n(C/C(=C(/N)c2ccc(N3CC(CC(=O)O)CC(F)(F)C3)c(CC)n2)N(C)N)c1.

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

The InChIKey is REYCWHRANXWRGU-LVWGJNHUSA-N. The full InChI is InChI=1S/C26H36F2N6O3/c1-4-6-17-7-10-23(35)33(13-17)15-22(32(3)30)25(29)20-8-9-21(19(5-2)31-20)34-14-18(11-24(36)37)12-26(27,28)16-34/h7-10,13,18H,4-6,11-12,14-16,29-30H2,1-3H3,(H,36,37)/b25-22-.

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

2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid has a molecular weight of 518.61 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is sourced from PubChem (CID 162730016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).