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

C₂₄H₂₂ClFN₄O₃S — CID 59588422

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

8-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588422) has the molecular formula C₂₄H₂₂ClFN₄O₃S and a molecular weight of 500.98 g/mol. Its IUPAC name is 8-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

• Compound Name: 8-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• PubChem CID: 59588422
• Molecular Formula: C₂₄H₂₂ClFN₄O₃S
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.11
• IUPAC Name: 8-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-[(2S)-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(F)c(Cl)c3)cccn12
• InChI: InChI=1S/C24H22ClFN4O3S/c1-2-16(12-31)28-24(33)21-20(15-7-9-34-13-15)29-22-17(4-3-8-30(21)22)23(32)27-11-14-5-6-19(26)18(25)10-14/h3-10,13,16,31H,2,11-12H2,1H3,(H,27,32)(H,28,33)/t16-/m0/s1
• InChIKey: RNWNPERKILVBDJ-INIZCTEOSA-N
• XLogP: 4.29
• TPSA: 95.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588422) is 8-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

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

The canonical SMILES for 8-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-[(2S)-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(F)c(Cl)c3)cccn12.

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

The InChIKey is RNWNPERKILVBDJ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22ClFN4O3S/c1-2-16(12-31)28-24(33)21-20(15-7-9-34-13-15)29-22-17(4-3-8-30(21)22)23(32)27-11-14-5-6-19(26)18(25)10-14/h3-10,13,16,31H,2,11-12H2,1H3,(H,27,32)(H,28,33)/t16-/m0/s1.

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

8-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 500.98 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59588422 — identifiers, structure, computed properties (public domain)

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