tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate

C28H33F3N8O3 — CID 86766761

About tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate

tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate (PubChem CID 86766761) has the molecular formula C28H33F3N8O3 and a molecular weight of 586.62 g/mol. Its IUPAC name is tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate
• PubChem CID: 86766761
• Molecular Formula: C28H33F3N8O3
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.26
• IUPAC Name: tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate
• SMILES: [H]/N=C/C(/C=N/C1CCN(C(=O)OC(C)(C)C)CC1)c1ccn2c(-c3cncc(NC(=O)NCC(F)(F)F)c3)cnc2c1
• InChI: InChI=1S/C28H33F3N8O3/c1-27(2,3)42-26(41)38-7-5-21(6-8-38)34-14-20(12-32)18-4-9-39-23(16-35-24(39)11-18)19-10-22(15-33-13-19)37-25(40)36-17-28(29,30)31/h4,9-16,20-21,32H,5-8,17H2,1-3H3,(H2,36,37,40)/b32-12+,34-14+
• InChIKey: XUJGARPHVNNEMZ-XDPSRYOWSA-N
• XLogP: 5.28
• TPSA: 137.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate (CID 86766761) is tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate is [H]/N=C/C(/C=N/C1CCN(C(=O)OC(C)(C)C)CC1)c1ccn2c(-c3cncc(NC(=O)NCC(F)(F)F)c3)cnc2c1.

What is the InChIKey of tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate?

The InChIKey is XUJGARPHVNNEMZ-XDPSRYOWSA-N. The full InChI is InChI=1S/C28H33F3N8O3/c1-27(2,3)42-26(41)38-7-5-21(6-8-38)34-14-20(12-32)18-4-9-39-23(16-35-24(39)11-18)19-10-22(15-33-13-19)37-25(40)36-17-28(29,30)31/h4,9-16,20-21,32H,5-8,17H2,1-3H3,(H2,36,37,40)/b32-12+,34-14+.

What are the key properties of tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate?

tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate has a molecular weight of 586.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86766761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).