4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid

C25H26FN5O2S — CID 123287594

About 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid

4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid (PubChem CID 123287594) has the molecular formula C25H26FN5O2S and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid
• PubChem CID: 123287594
• Molecular Formula: C25H26FN5O2S
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.18
• IUPAC Name: 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid
• SMILES: CC(C)N1CCN(c2ccc(Nc3ccc(-c4csc(C(=O)O)c4)n4ccnc34)cc2F)CC1
• InChI: InChI=1S/C25H26FN5O2S/c1-16(2)29-9-11-30(12-10-29)22-5-3-18(14-19(22)26)28-20-4-6-21(31-8-7-27-24(20)31)17-13-23(25(32)33)34-15-17/h3-8,13-16,28H,9-12H2,1-2H3,(H,32,33)
• InChIKey: VGIKCJIBVBHEPB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 73.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid?

The IUPAC name of 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid (CID 123287594) is 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid is CC(C)N1CCN(c2ccc(Nc3ccc(-c4csc(C(=O)O)c4)n4ccnc34)cc2F)CC1.

What is the InChIKey of 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid?

The InChIKey is VGIKCJIBVBHEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2S/c1-16(2)29-9-11-30(12-10-29)22-5-3-18(14-19(22)26)28-20-4-6-21(31-8-7-27-24(20)31)17-13-23(25(32)33)34-15-17/h3-8,13-16,28H,9-12H2,1-2H3,(H,32,33).

What are the key properties of 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid?

4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 479.58 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 123287594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).