1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide

C28H28N6O — CID 156576917

About 1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide

1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide (PubChem CID 156576917) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 156576917
• Molecular Formula: C28H28N6O
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.23
• IUPAC Name: 1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
• SMILES: CN(C)CCc1ccc(-c2cnc3[nH]cc(NC(=O)c4cnn(Cc5ccccc5)c4)c3c2)cc1
• InChI: InChI=1S/C28H28N6O/c1-33(2)13-12-20-8-10-22(11-9-20)23-14-25-26(17-30-27(25)29-15-23)32-28(35)24-16-31-34(19-24)18-21-6-4-3-5-7-21/h3-11,14-17,19H,12-13,18H2,1-2H3,(H,29,30)(H,32,35)
• InChIKey: CEHGDMZNWJVQAR-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide (CID 156576917) is 1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide is CN(C)CCc1ccc(-c2cnc3[nH]cc(NC(=O)c4cnn(Cc5ccccc5)c4)c3c2)cc1.

What is the InChIKey of 1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The InChIKey is CEHGDMZNWJVQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-33(2)13-12-20-8-10-22(11-9-20)23-14-25-26(17-30-27(25)29-15-23)32-28(35)24-16-31-34(19-24)18-21-6-4-3-5-7-21/h3-11,14-17,19H,12-13,18H2,1-2H3,(H,29,30)(H,32,35).

What are the key properties of 1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[5-[4-[2-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 156576917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).