N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C₃₈H₃₈F₇N₉O₅ — CID 154655670

About N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 154655670) has the molecular formula C₃₈H₃₈F₇N₉O₅ and a molecular weight of 833.77 g/mol. Its IUPAC name is N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 154655670
• Molecular Formula: C₃₈H₃₈F₇N₉O₅
• Molecular Weight: 833.77 g/mol
• Exact Mass: 833.29
• IUPAC Name: N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CC(C)Oc1cc2nc(C(F)F)cn2cc1NC(=O)C(N)=C(/C=N/C(F)F)CC(C)Oc1cc2nc(C3CCOCC3)cn2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C38H38F7N9O5/c1-19(2)58-28-12-32-50-27(34(39)40)18-54(32)16-25(28)52-36(56)33(46)22(14-47-37(41)42)11-20(3)59-29-13-31-49-24(21-7-9-57-10-8-21)15-53(31)17-26(29)51-35(55)23-5-4-6-30(48-23)38(43,44)45/h4-6,12-21,34,37H,7-11,46H2,1-3H3,(H,51,55)(H,52,56)/b33-22?,47-14+
• InChIKey: IZAHIOXYYZRTEG-UVEXXHGASA-N
• XLogP: 7.57
• TPSA: 171.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.77
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 154655670) is N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)Oc1cc2nc(C(F)F)cn2cc1NC(=O)C(N)=C(/C=N/C(F)F)CC(C)Oc1cc2nc(C3CCOCC3)cn2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is IZAHIOXYYZRTEG-UVEXXHGASA-N. The full InChI is InChI=1S/C38H38F7N9O5/c1-19(2)58-28-12-32-50-27(34(39)40)18-54(32)16-25(28)52-36(56)33(46)22(14-47-37(41)42)11-20(3)59-29-13-31-49-24(21-7-9-57-10-8-21)15-53(31)17-26(29)51-35(55)23-5-4-6-30(48-23)38(43,44)45/h4-6,12-21,34,37H,7-11,46H2,1-3H3,(H,51,55)(H,52,56)/b33-22?,47-14+.

What are the key properties of N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 833.77 g/mol, XLogP of 7.57, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[5-amino-4-[(E)-difluoromethyliminomethyl]-6-[[2-(difluoromethyl)-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]amino]-6-oxohex-4-en-2-yl]oxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 154655670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154655670 — identifiers, structure, computed properties (public domain)

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