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

C23H21N7O — CID 137041175

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

3-methyl-N-[5-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137041175) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[5-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137041175
• Molecular Formula: C23H21N7O
• Molecular Weight: 411.47 g/mol
• Exact Mass: 411.18
• IUPAC Name: 3-methyl-N-[5-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5ncccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C23H21N7O/c1-13(2)6-21(31)27-16-7-14(10-24-12-16)15-8-17-22(29-30-23(17)26-11-15)20-9-19-18(28-20)4-3-5-25-19/h3-5,7-13,28H,6H2,1-2H3,(H,27,31)(H,26,29,30)
• InChIKey: FFBFBYYGHQJRMX-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.47
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-methyl-N-[5-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137041175) is 3-methyl-N-[5-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

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

The canonical SMILES for 3-methyl-N-[5-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5ncccc5[nH]4)c3c2)c1.

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

The InChIKey is FFBFBYYGHQJRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c1-13(2)6-21(31)27-16-7-14(10-24-12-16)15-8-17-22(29-30-23(17)26-11-15)20-9-19-18(28-20)4-3-5-25-19/h3-5,7-13,28H,6H2,1-2H3,(H,27,31)(H,26,29,30).

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

3-methyl-N-[5-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 411.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[5-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137041175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).