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

C29H19N7OS — CID 138603201

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

N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 138603201) has the molecular formula C29H19N7OS and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 138603201
• Molecular Formula: C29H19N7OS
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.14
• IUPAC Name: N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6cccs6)ccnc5[nH]4)n[nH]c3cn2)c1)c1ccccc1
• InChI: InChI=1S/C29H19N7OS/c37-29(17-5-2-1-3-6-17)33-19-11-18(14-30-15-19)23-13-22-25(16-32-23)35-36-27(22)24-12-21-20(26-7-4-10-38-26)8-9-31-28(21)34-24/h1-16H,(H,31,34)(H,33,37)(H,35,36)
• InChIKey: HMRMZEBQXOCVEM-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 138603201) is N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

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

The canonical SMILES for N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6cccs6)ccnc5[nH]4)n[nH]c3cn2)c1)c1ccccc1.

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

The InChIKey is HMRMZEBQXOCVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N7OS/c37-29(17-5-2-1-3-6-17)33-19-11-18(14-30-15-19)23-13-22-25(16-32-23)35-36-27(22)24-12-21-20(26-7-4-10-38-26)8-9-31-28(21)34-24/h1-16H,(H,31,34)(H,33,37)(H,35,36).

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

N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 513.59 g/mol, XLogP of 6.54, 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-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 138603201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).