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

C28H22N8O — CID 137040117

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

N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (PubChem CID 137040117) has the molecular formula C28H22N8O and a molecular weight of 486.54 g/mol. Its IUPAC name is N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• PubChem CID: 137040117
• Molecular Formula: C28H22N8O
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.19
• IUPAC Name: N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• SMILES: O=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1)C1CCC1
• InChI: InChI=1S/C28H22N8O/c37-28(17-2-1-3-17)33-20-8-18(11-30-13-20)19-9-22-26(35-36-27(22)32-12-19)24-10-21-23(14-31-15-25(21)34-24)16-4-6-29-7-5-16/h4-15,17,34H,1-3H2,(H,33,37)(H,32,35,36)
• InChIKey: BLNBTZUNDQNZHN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (CID 137040117) is N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

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

The canonical SMILES for N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is O=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1)C1CCC1.

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

The InChIKey is BLNBTZUNDQNZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8O/c37-28(17-2-1-3-17)33-20-8-18(11-30-13-20)19-9-22-26(35-36-27(22)32-12-19)24-10-21-23(14-31-15-25(21)34-24)16-4-6-29-7-5-16/h4-15,17,34H,1-3H2,(H,33,37)(H,32,35,36).

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

N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide has a molecular weight of 486.54 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is sourced from PubChem (CID 137040117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).