3,3-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide

C28H25N7OS — CID 137109304

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

3,3-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137109304) has the molecular formula C28H25N7OS and a molecular weight of 507.62 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137109304
• Molecular Formula: C28H25N7OS
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.18
• IUPAC Name: 3,3-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cccc5[nH]4)c3n2)c1
• InChI: InChI=1S/C28H25N7OS/c1-28(2,3)13-23(36)30-17-12-16(14-29-15-17)19-9-10-21-25(31-19)26(35-34-21)27-32-20-7-4-6-18(24(20)33-27)22-8-5-11-37-22/h4-12,14-15H,13H2,1-3H3,(H,30,36)(H,32,33)(H,34,35)
• InChIKey: BFOVSIICMDKZPX-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,3-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137109304) is 3,3-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide.

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

The canonical SMILES for 3,3-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide is CC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cccc5[nH]4)c3n2)c1.

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

The InChIKey is BFOVSIICMDKZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7OS/c1-28(2,3)13-23(36)30-17-12-16(14-29-15-17)19-9-10-21-25(31-19)26(35-34-21)27-32-20-7-4-6-18(24(20)33-27)22-8-5-11-37-22/h4-12,14-15H,13H2,1-3H3,(H,30,36)(H,32,33)(H,34,35).

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

3,3-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 507.62 g/mol, XLogP of 6.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137109304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).