3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide

C26H22N8OS — CID 136946578

About 3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 136946578) has the molecular formula C26H22N8OS and a molecular weight of 494.58 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 136946578
• Molecular Formula: C26H22N8OS
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.16
• IUPAC Name: 3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)cncc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C26H22N8OS/c1-14(2)5-23(35)30-17-6-16(8-27-9-17)20-7-18-21(12-29-20)33-34-25(18)26-31-22-11-28-10-19(24(22)32-26)15-3-4-36-13-15/h3-4,6-14H,5H2,1-2H3,(H,30,35)(H,31,32)(H,33,34)
• InChIKey: KKVZGTOFQPXPPF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of 3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 136946578) is 3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for 3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for 3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)cncc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of 3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The InChIKey is KKVZGTOFQPXPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8OS/c1-14(2)5-23(35)30-17-6-16(8-27-9-17)20-7-18-21(12-29-20)33-34-25(18)26-31-22-11-28-10-19(24(22)32-26)15-3-4-36-13-15/h3-4,6-14H,5H2,1-2H3,(H,30,35)(H,31,32)(H,33,34).

What are the key properties of 3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 494.58 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 136946578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).