[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C27H25N5O3S — CID 42104624

About [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 42104624) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 42104624
• Molecular Formula: C27H25N5O3S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.17
• IUPAC Name: [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
• SMILES: Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCC4)c3cnn(C(C)C)c3n2)cc1
• InChI: InChI=1S/C27H25N5O3S/c1-15(2)32-25-21(13-29-32)19(11-22(30-25)17-9-7-16(3)8-10-17)27(34)35-14-24(33)31-26-20(12-28)18-5-4-6-23(18)36-26/h7-11,13,15H,4-6,14H2,1-3H3,(H,31,33)
• InChIKey: JIURSVVYYWTOID-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 42104624) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCC4)c3cnn(C(C)C)c3n2)cc1.

What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is JIURSVVYYWTOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-15(2)32-25-21(13-29-32)19(11-22(30-25)17-9-7-16(3)8-10-17)27(34)35-14-24(33)31-26-20(12-28)18-5-4-6-23(18)36-26/h7-11,13,15H,4-6,14H2,1-3H3,(H,31,33).

What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 499.60 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 42104624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).