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

C26H22N8OS — CID 137055634

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

3-methyl-N-[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137055634) 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-1H-imidazo[4,5-b]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-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137055634
• Molecular Formula: C26H22N8OS
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.16
• IUPAC Name: 3-methyl-N-[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4nc5nccc(-c6ccsc6)c5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C26H22N8OS/c1-14(2)7-22(35)30-17-8-16(10-27-11-17)20-9-19-21(12-29-20)33-34-24(19)26-31-23-18(15-4-6-36-13-15)3-5-28-25(23)32-26/h3-6,8-14H,7H2,1-2H3,(H,30,35)(H,33,34)(H,28,31,32)
• InChIKey: NZRHUBCYRGVTAU-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-1H-imidazo[4,5-b]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-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137055634) is 3-methyl-N-[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]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-1H-imidazo[4,5-b]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-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4nc5nccc(-c6ccsc6)c5[nH]4)n[nH]c3cn2)c1.

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

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

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

3-methyl-N-[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]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-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137055634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).