[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene

C30H40FN7O — CID 143495582

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene (PubChem CID 143495582) has the molecular formula C30H40FN7O and a molecular weight of 533.70 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene.

Molecular Properties

• Compound Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene
• PubChem CID: 143495582
• Molecular Formula: C30H40FN7O
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.33
• IUPAC Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene
• SMILES: C=C/C=C(\C)F.C=CCn1c2cccnc2n1C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
• InChI: InChI=1S/C25H33N7O.C5H7F/c1-2-12-31-22-4-3-10-28-24(22)32(31)21-8-15-30(16-9-21)25(33)20-6-13-29(14-7-20)18-19-5-11-27-23(26)17-19;1-3-4-5(2)6/h2-5,10-11,17,20-21H,1,6-9,12-16,18H2,(H2,26,27);3-4H,1H2,2H3/b;5-4+
• InChIKey: JFTBDLQBBUTCGB-RCKHEGBHSA-N
• XLogP: 5.12
• TPSA: 85.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene?

The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene (CID 143495582) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene.

What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene?

The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene is C=C/C=C(\C)F.C=CCn1c2cccnc2n1C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.

What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene?

The InChIKey is JFTBDLQBBUTCGB-RCKHEGBHSA-N. The full InChI is InChI=1S/C25H33N7O.C5H7F/c1-2-12-31-22-4-3-10-28-24(22)32(31)21-8-15-30(16-9-21)25(33)20-6-13-29(14-7-20)18-19-5-11-27-23(26)17-19;1-3-4-5(2)6/h2-5,10-11,17,20-21H,1,6-9,12-16,18H2,(H2,26,27);3-4H,1H2,2H3/b;5-4+.

What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene?

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene has a molecular weight of 533.70 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(7-prop-2-enyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl)piperidin-1-yl]methanone;(3E)-4-fluoropenta-1,3-diene is sourced from PubChem (CID 143495582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).