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

C28H22N6OS — CID 137040957

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

N-[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (PubChem CID 137040957) has the molecular formula C28H22N6OS and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• PubChem CID: 137040957
• Molecular Formula: C28H22N6OS
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.16
• IUPAC Name: N-[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• SMILES: O=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1)C1CCC1
• InChI: InChI=1S/C28H22N6OS/c35-28(16-3-1-4-16)31-20-9-18(12-29-14-20)19-10-23-26(33-34-27(23)30-13-19)25-11-22-21(17-7-8-36-15-17)5-2-6-24(22)32-25/h2,5-16,32H,1,3-4H2,(H,31,35)(H,30,33,34)
• InChIKey: GQLKUXANFHBGET-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (CID 137040957) is N-[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

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

The canonical SMILES for N-[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is O=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1)C1CCC1.

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

The InChIKey is GQLKUXANFHBGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6OS/c35-28(16-3-1-4-16)31-20-9-18(12-29-14-20)19-10-23-26(33-34-27(23)30-13-19)25-11-22-21(17-7-8-36-15-17)5-2-6-24(22)32-25/h2,5-16,32H,1,3-4H2,(H,31,35)(H,30,33,34).

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

N-[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide has a molecular weight of 490.59 g/mol, XLogP of 6.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is sourced from PubChem (CID 137040957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).