8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C₃₄H₃₄FN₅O₃S — CID 25097249

About 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 25097249) has the molecular formula C₃₄H₃₄FN₅O₃S and a molecular weight of 611.74 g/mol. Its IUPAC name is 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

• Compound Name: 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• PubChem CID: 25097249
• Molecular Formula: C₃₄H₃₄FN₅O₃S
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.24
• IUPAC Name: 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• SMILES: CC[C@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(N4CCCC4c4ccc(F)cc4)cc3)cccn12
• InChI: InChI=1S/C34H34FN5O3S/c1-2-26(20-41)37-34(43)31-30(24-15-18-44-21-24)38-32-28(5-3-17-40(31)32)33(42)36-19-22-7-13-27(14-8-22)39-16-4-6-29(39)23-9-11-25(35)12-10-23/h3,5,7-15,17-18,21,26,29,41H,2,4,6,16,19-20H2,1H3,(H,36,42)(H,37,43)/t26-,29?/m1/s1
• InChIKey: WJDBXWJKFZNABH-QZWVJJBASA-N
• XLogP: 5.97
• TPSA: 98.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The IUPAC name of 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 25097249) is 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

What is the SMILES notation for 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The canonical SMILES for 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is CC[C@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(N4CCCC4c4ccc(F)cc4)cc3)cccn12.

What is the InChIKey of 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The InChIKey is WJDBXWJKFZNABH-QZWVJJBASA-N. The full InChI is InChI=1S/C34H34FN5O3S/c1-2-26(20-41)37-34(43)31-30(24-15-18-44-21-24)38-32-28(5-3-17-40(31)32)33(42)36-19-22-7-13-27(14-8-22)39-16-4-6-29(39)23-9-11-25(35)12-10-23/h3,5,7-15,17-18,21,26,29,41H,2,4,6,16,19-20H2,1H3,(H,36,42)(H,37,43)/t26-,29?/m1/s1.

What are the key properties of 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 611.74 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 25097249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25097249 — identifiers, structure, computed properties (public domain)

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