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

C31H36FN5O3S — CID 59588465

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

8-N-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588465) has the molecular formula C31H36FN5O3S and a molecular weight of 577.73 g/mol. Its IUPAC name is 8-N-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

• Compound Name: 8-N-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• PubChem CID: 59588465
• Molecular Formula: C31H36FN5O3S
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.25
• IUPAC Name: 8-N-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• SMILES: CC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCC3CCN(c4ccc(F)cc4)CC3)cccn12
• InChI: InChI=1S/C31H36FN5O3S/c1-20(2)16-24(18-38)34-31(40)28-27(22-11-15-41-19-22)35-29-26(4-3-12-37(28)29)30(39)33-17-21-9-13-36(14-10-21)25-7-5-23(32)6-8-25/h3-8,11-12,15,19-21,24,38H,9-10,13-14,16-18H2,1-2H3,(H,33,39)(H,34,40)/t24-/m0/s1
• InChIKey: AETDCXCVLYOBEB-DEOSSOPVSA-N
• XLogP: 4.99
• TPSA: 98.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-N-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588465) is 8-N-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

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

The canonical SMILES for 8-N-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is CC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCC3CCN(c4ccc(F)cc4)CC3)cccn12.

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

The InChIKey is AETDCXCVLYOBEB-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H36FN5O3S/c1-20(2)16-24(18-38)34-31(40)28-27(22-11-15-41-19-22)35-29-26(4-3-12-37(28)29)30(39)33-17-21-9-13-36(14-10-21)25-7-5-23(32)6-8-25/h3-8,11-12,15,19-21,24,38H,9-10,13-14,16-18H2,1-2H3,(H,33,39)(H,34,40)/t24-/m0/s1.

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

8-N-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 577.73 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).