tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate

C23H28BrFN6O2 — CID 176517870

About tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate (PubChem CID 176517870) has the molecular formula C23H28BrFN6O2 and a molecular weight of 519.42 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate
• PubChem CID: 176517870
• Molecular Formula: C23H28BrFN6O2
• Molecular Weight: 519.42 g/mol
• Exact Mass: 518.14
• IUPAC Name: tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate
• SMILES: C=C=C(Nc1cnccc1N1C[C@H](F)C[C@H](NC(=O)OC(C)(C)C)C1)c1nc(Br)ccc1N
• InChI: InChI=1S/C23H28BrFN6O2/c1-5-17(21-16(26)6-7-20(24)30-21)29-18-11-27-9-8-19(18)31-12-14(25)10-15(13-31)28-22(32)33-23(2,3)4/h6-9,11,14-15,29H,1,10,12-13,26H2,2-4H3,(H,28,32)/t14-,15+/m1/s1
• InChIKey: ZCOYPVUIPLWJGN-CABCVRRESA-N
• XLogP: 4.50
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate (CID 176517870) is tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate is C=C=C(Nc1cnccc1N1C[C@H](F)C[C@H](NC(=O)OC(C)(C)C)C1)c1nc(Br)ccc1N.

What is the InChIKey of tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate?

The InChIKey is ZCOYPVUIPLWJGN-CABCVRRESA-N. The full InChI is InChI=1S/C23H28BrFN6O2/c1-5-17(21-16(26)6-7-20(24)30-21)29-18-11-27-9-8-19(18)31-12-14(25)10-15(13-31)28-22(32)33-23(2,3)4/h6-9,11,14-15,29H,1,10,12-13,26H2,2-4H3,(H,28,32)/t14-,15+/m1/s1.

What are the key properties of tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate?

tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate has a molecular weight of 519.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 176517870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).