3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine

C28H25N7OS — CID 137112450

About 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine

3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine (PubChem CID 137112450) has the molecular formula C28H25N7OS and a molecular weight of 507.62 g/mol. Its IUPAC name is 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 137112450
• Molecular Formula: C28H25N7OS
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.18
• IUPAC Name: 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
• SMILES: Cc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)nc45)cc23)s1
• InChI: InChI=1S/C28H25N7OS/c1-16-2-5-26(37-16)21-14-31-15-25-20(21)11-24(32-25)28-27-23(34-35-28)4-3-22(33-27)17-10-19(13-30-12-17)36-18-6-8-29-9-7-18/h2-5,10-15,18,29,32H,6-9H2,1H3,(H,34,35)
• InChIKey: VUCWBSBQHQTQCK-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 104.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine (CID 137112450) is 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine is Cc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)nc45)cc23)s1.

What is the InChIKey of 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is VUCWBSBQHQTQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7OS/c1-16-2-5-26(37-16)21-14-31-15-25-20(21)11-24(32-25)28-27-23(34-35-28)4-3-22(33-27)17-10-19(13-30-12-17)36-18-6-8-29-9-7-18/h2-5,10-15,18,29,32H,6-9H2,1H3,(H,34,35).

What are the key properties of 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine?

3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 507.62 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 137112450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).