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

C31H21N7O2S — CID 137033923

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

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 137033923) has the molecular formula C31H21N7O2S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 137033923
• Molecular Formula: C31H21N7O2S
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.15
• IUPAC Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)s1
• InChI: InChI=1S/C31H21N7O2S/c1-17(39)27-7-8-28(41-27)30-21-13-25(36-23(21)9-10-33-30)29-22-12-24(34-16-26(22)37-38-29)19-11-20(15-32-14-19)35-31(40)18-5-3-2-4-6-18/h2-16,36H,1H3,(H,35,40)(H,37,38)
• InChIKey: XHIQNLNGGYUWAF-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 137033923) is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

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

The canonical SMILES for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)s1.

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

The InChIKey is XHIQNLNGGYUWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N7O2S/c1-17(39)27-7-8-28(41-27)30-21-13-25(36-23(21)9-10-33-30)29-22-12-24(34-16-26(22)37-38-29)19-11-20(15-32-14-19)35-31(40)18-5-3-2-4-6-18/h2-16,36H,1H3,(H,35,40)(H,37,38).

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

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 555.62 g/mol, XLogP of 6.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137033923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).