QIAGBEPHYQLQDQ-UHFFFAOYSA-N

C₃₁H₃₃FN₈O₂ — CID 121249811

About QIAGBEPHYQLQDQ-UHFFFAOYSA-N

QIAGBEPHYQLQDQ-UHFFFAOYSA-N (PubChem CID 121249811) has the molecular formula C₃₁H₃₃FN₈O₂ and a molecular weight of 568.66 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-fluoro-4-[2-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: QIAGBEPHYQLQDQ-UHFFFAOYSA-N
• PubChem CID: 121249811
• Molecular Formula: C₃₁H₃₃FN₈O₂
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.27
• IUPAC Name: 5-tert-butyl-N-[[2-fluoro-4-[2-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: CN1CCC(c2ccc(-c3nc4nccc(-c5ccc(CNC(=O)c6noc(C(C)(C)C)n6)c(F)c5)c4[nH]3)nc2)CC1
• InChI: InChI=1S/C31H33FN8O2/c1-31(2,3)30-38-28(39-42-30)29(41)35-17-21-6-5-19(15-23(21)32)22-9-12-33-27-25(22)36-26(37-27)24-8-7-20(16-34-24)18-10-13-40(4)14-11-18/h5-9,12,15-16,18H,10-11,13-14,17H2,1-4H3,(H,35,41)(H,33,36,37)
• InChIKey: QIAGBEPHYQLQDQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 125.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of QIAGBEPHYQLQDQ-UHFFFAOYSA-N (CID 121249811) is 5-tert-butyl-N-[[2-fluoro-4-[2-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

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

The canonical SMILES for QIAGBEPHYQLQDQ-UHFFFAOYSA-N is CN1CCC(c2ccc(-c3nc4nccc(-c5ccc(CNC(=O)c6noc(C(C)(C)C)n6)c(F)c5)c4[nH]3)nc2)CC1.

What is the InChIKey of QIAGBEPHYQLQDQ-UHFFFAOYSA-N?

The InChIKey is QIAGBEPHYQLQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O2/c1-31(2,3)30-38-28(39-42-30)29(41)35-17-21-6-5-19(15-23(21)32)22-9-12-33-27-25(22)36-26(37-27)24-8-7-20(16-34-24)18-10-13-40(4)14-11-18/h5-9,12,15-16,18H,10-11,13-14,17H2,1-4H3,(H,35,41)(H,33,36,37).

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

QIAGBEPHYQLQDQ-UHFFFAOYSA-N has a molecular weight of 568.66 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for QIAGBEPHYQLQDQ-UHFFFAOYSA-N is sourced from PubChem (CID 121249811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121249811 — identifiers, structure, computed properties (public domain)

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