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

C28H24N6OS — CID 137088783

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

1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 137088783) has the molecular formula C28H24N6OS and a molecular weight of 492.61 g/mol. Its IUPAC name is 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 137088783
• Molecular Formula: C28H24N6OS
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.17
• IUPAC Name: 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN(C)C)c6)nc45)cc23)s1
• InChI: InChI=1S/C28H24N6OS/c1-16(35)25-9-10-26(36-25)20-13-29-14-24-19(20)12-23(30-24)28-27-22(32-33-28)8-7-21(31-27)18-6-4-5-17(11-18)15-34(2)3/h4-14,30H,15H2,1-3H3,(H,32,33)
• InChIKey: WQKIBHZNCBJTSO-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 137088783) is 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone.

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

The canonical SMILES for 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN(C)C)c6)nc45)cc23)s1.

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

The InChIKey is WQKIBHZNCBJTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6OS/c1-16(35)25-9-10-26(36-25)20-13-29-14-24-19(20)12-23(30-24)28-27-22(32-33-28)8-7-21(31-27)18-6-4-5-17(11-18)15-34(2)3/h4-14,30H,15H2,1-3H3,(H,32,33).

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

1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 492.61 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137088783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).