1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone

C32H25N7OS — CID 137103241

About 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 137103241) has the molecular formula C32H25N7OS and a molecular weight of 555.67 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 137103241
• Molecular Formula: C32H25N7OS
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.18
• IUPAC Name: 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)nc45)cc23)s1
• InChI: InChI=1S/C32H25N7OS/c1-19(40)28-9-10-29(41-28)30-23-14-27(36-25(23)11-12-35-30)32-31-26(38-39-32)8-7-24(37-31)22-13-21(17-34-18-22)16-33-15-20-5-3-2-4-6-20/h2-14,17-18,33,36H,15-16H2,1H3,(H,38,39)
• InChIKey: MLHIPURMBSAVNK-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 137103241) is 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)nc45)cc23)s1.

What is the InChIKey of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is MLHIPURMBSAVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N7OS/c1-19(40)28-9-10-29(41-28)30-23-14-27(36-25(23)11-12-35-30)32-31-26(38-39-32)8-7-24(37-31)22-13-21(17-34-18-22)16-33-15-20-5-3-2-4-6-20/h2-14,17-18,33,36H,15-16H2,1H3,(H,38,39).

What are the key properties of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 555.67 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137103241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).