XOEDRRIISVFOSQ-UHFFFAOYSA-N

C₃₇H₃₄F₃N₉O — CID 145422158

About XOEDRRIISVFOSQ-UHFFFAOYSA-N

XOEDRRIISVFOSQ-UHFFFAOYSA-N (PubChem CID 145422158) has the molecular formula C₃₇H₃₄F₃N₉O and a molecular weight of 677.74 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: XOEDRRIISVFOSQ-UHFFFAOYSA-N
• PubChem CID: 145422158
• Molecular Formula: C₃₇H₃₄F₃N₉O
• Molecular Weight: 677.74 g/mol
• Exact Mass: 677.28
• IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5c(Nc6cnn(C7CCN(C)CC7)c6)cccn45)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C37H34F3N9O/c1-24-6-7-27(36(50)45-29-16-28(37(38,39)40)17-33(18-29)47-21-25(2)42-23-47)15-26(24)8-9-32-20-41-35-34(5-4-12-48(32)35)44-30-19-43-49(22-30)31-10-13-46(3)14-11-31/h4-7,12,15-23,31,44H,10-11,13-14H2,1-3H3,(H,45,50)
• InChIKey: XOEDRRIISVFOSQ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 97.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.74
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of XOEDRRIISVFOSQ-UHFFFAOYSA-N?

The IUPAC name of XOEDRRIISVFOSQ-UHFFFAOYSA-N (CID 145422158) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

What is the SMILES notation for XOEDRRIISVFOSQ-UHFFFAOYSA-N?

The canonical SMILES for XOEDRRIISVFOSQ-UHFFFAOYSA-N is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5c(Nc6cnn(C7CCN(C)CC7)c6)cccn45)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of XOEDRRIISVFOSQ-UHFFFAOYSA-N?

The InChIKey is XOEDRRIISVFOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N9O/c1-24-6-7-27(36(50)45-29-16-28(37(38,39)40)17-33(18-29)47-21-25(2)42-23-47)15-26(24)8-9-32-20-41-35-34(5-4-12-48(32)35)44-30-19-43-49(22-30)31-10-13-46(3)14-11-31/h4-7,12,15-23,31,44H,10-11,13-14H2,1-3H3,(H,45,50).

What are the key properties of XOEDRRIISVFOSQ-UHFFFAOYSA-N?

XOEDRRIISVFOSQ-UHFFFAOYSA-N has a molecular weight of 677.74 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for XOEDRRIISVFOSQ-UHFFFAOYSA-N is sourced from PubChem (CID 145422158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145422158 — identifiers, structure, computed properties (public domain)

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