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

C28H24N6OS — CID 137042126

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

N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137042126) has the molecular formula C28H24N6OS and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137042126
• Molecular Formula: C28H24N6OS
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.17
• IUPAC Name: N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccc(C)s6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C28H24N6OS/c1-3-5-26(35)31-19-10-17(13-29-15-19)18-11-22-27(33-34-28(22)30-14-18)24-12-21-20(6-4-7-23(21)32-24)25-9-8-16(2)36-25/h4,6-15,32H,3,5H2,1-2H3,(H,31,35)(H,30,33,34)
• InChIKey: XUFKJKHLPXSMMR-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137042126) is N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

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

The canonical SMILES for N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccc(C)s6)cccc5[nH]4)c3c2)c1.

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

The InChIKey is XUFKJKHLPXSMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6OS/c1-3-5-26(35)31-19-10-17(13-29-15-19)18-11-22-27(33-34-28(22)30-14-18)24-12-21-20(6-4-7-23(21)32-24)25-9-8-16(2)36-25/h4,6-15,32H,3,5H2,1-2H3,(H,31,35)(H,30,33,34).

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

N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 492.61 g/mol, XLogP of 6.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137042126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).