N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide

C30H27N7O — CID 137059210

About N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide

N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide (PubChem CID 137059210) has the molecular formula C30H27N7O and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide.

Molecular Properties

• Compound Name: N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide
• PubChem CID: 137059210
• Molecular Formula: C30H27N7O
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.23
• IUPAC Name: N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide
• SMILES: CCCC(=O)Nc1cc(CC)cc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C30H27N7O/c1-3-8-26(38)33-21-14-18(4-2)13-19(15-21)20-16-23-28(36-37-29(23)32-17-20)30-34-25-11-7-9-22(27(25)35-30)24-10-5-6-12-31-24/h5-7,9-17H,3-4,8H2,1-2H3,(H,33,38)(H,34,35)(H,32,36,37)
• InChIKey: BOFPYJWMDDUYNR-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide (CID 137059210) is N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide.

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

The canonical SMILES for N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide is CCCC(=O)Nc1cc(CC)cc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1.

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

The InChIKey is BOFPYJWMDDUYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O/c1-3-8-26(38)33-21-14-18(4-2)13-19(15-21)20-16-23-28(36-37-29(23)32-17-20)30-34-25-11-7-9-22(27(25)35-30)24-10-5-6-12-31-24/h5-7,9-17H,3-4,8H2,1-2H3,(H,33,38)(H,34,35)(H,32,36,37).

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

N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide has a molecular weight of 501.59 g/mol, XLogP of 6.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide is sourced from PubChem (CID 137059210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).