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

C30H21N7OS — CID 137488803

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

2-phenyl-N-[5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 137488803) has the molecular formula C30H21N7OS and a molecular weight of 527.61 g/mol. Its IUPAC name is 2-phenyl-N-[5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-phenyl-N-[5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
• PubChem CID: 137488803
• Molecular Formula: C30H21N7OS
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.15
• IUPAC Name: 2-phenyl-N-[5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
• SMILES: O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccsc6)ccnc5[nH]4)c3n2)c1
• InChI: InChI=1S/C30H21N7OS/c38-27(12-18-4-2-1-3-5-18)33-21-13-20(15-31-16-21)24-6-7-25-28(34-24)29(37-36-25)26-14-23-22(19-9-11-39-17-19)8-10-32-30(23)35-26/h1-11,13-17H,12H2,(H,32,35)(H,33,38)(H,36,37)
• InChIKey: ZZVYVJCPNVEEIJ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-phenyl-N-[5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 137488803) is 2-phenyl-N-[5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide.

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

The canonical SMILES for 2-phenyl-N-[5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide is O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccsc6)ccnc5[nH]4)c3n2)c1.

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

The InChIKey is ZZVYVJCPNVEEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N7OS/c38-27(12-18-4-2-1-3-5-18)33-21-13-20(15-31-16-21)24-6-7-25-28(34-24)29(37-36-25)26-14-23-22(19-9-11-39-17-19)8-10-32-30(23)35-26/h1-11,13-17H,12H2,(H,32,35)(H,33,38)(H,36,37).

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

2-phenyl-N-[5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 527.61 g/mol, XLogP of 6.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137488803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).