tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate

C29H33F2N5O3 — CID 87306300

About tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate

tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate (PubChem CID 87306300) has the molecular formula C29H33F2N5O3 and a molecular weight of 537.61 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate
• PubChem CID: 87306300
• Molecular Formula: C29H33F2N5O3
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.26
• IUPAC Name: tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate
• SMILES: C/C=C/c1nc(NCCc2cccc(F)c2)c(N(C=O)Cc2cccnc2CNC(=O)OC(C)(C)C)cc1F
• InChI: InChI=1S/C29H33F2N5O3/c1-5-8-24-23(31)16-26(27(35-24)33-14-12-20-9-6-11-22(30)15-20)36(19-37)18-21-10-7-13-32-25(21)17-34-28(38)39-29(2,3)4/h5-11,13,15-16,19H,12,14,17-18H2,1-4H3,(H,33,35)(H,34,38)/b8-5+
• InChIKey: GNWSBLGQZKSQQB-VMPITWQZSA-N
• XLogP: 5.63
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate (CID 87306300) is tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate is C/C=C/c1nc(NCCc2cccc(F)c2)c(N(C=O)Cc2cccnc2CNC(=O)OC(C)(C)C)cc1F.

What is the InChIKey of tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate?

The InChIKey is GNWSBLGQZKSQQB-VMPITWQZSA-N. The full InChI is InChI=1S/C29H33F2N5O3/c1-5-8-24-23(31)16-26(27(35-24)33-14-12-20-9-6-11-22(30)15-20)36(19-37)18-21-10-7-13-32-25(21)17-34-28(38)39-29(2,3)4/h5-11,13,15-16,19H,12,14,17-18H2,1-4H3,(H,33,35)(H,34,38)/b8-5+.

What are the key properties of tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate?

tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate has a molecular weight of 537.61 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-prop-1-enyl]-3-pyridinyl]-formylamino]methyl]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 87306300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).