4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole

C31H18N16S — CID 141353870

About 4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole

4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole (PubChem CID 141353870) has the molecular formula C31H18N16S and a molecular weight of 646.66 g/mol. Its IUPAC name is 4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole.

Molecular Properties

• Compound Name: 4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole
• PubChem CID: 141353870
• Molecular Formula: C31H18N16S
• Molecular Weight: 646.66 g/mol
• Exact Mass: 646.16
• IUPAC Name: 4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole
• SMILES: c1ccc(-c2c(-c3nnn[nH]3)c(-c3csnn3)c3c(c2-c2cccnn2)c(-c2ncccn2)c(-c2cnccn2)n3-c2cc[nH]n2)nc1
• InChI: InChI=1S/C31H18N16S/c1-2-8-33-17(5-1)22-23(18-6-3-11-37-39-18)25-27(30-35-9-4-10-36-30)28(19-15-32-13-14-34-19)47(21-7-12-38-41-21)29(25)24(20-16-48-46-40-20)26(22)31-42-44-45-43-31/h1-16H,(H,38,41)(H,42,43,44,45)
• InChIKey: AAWGNUZVFLDFOY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 204.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.66
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole?

The IUPAC name of 4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole (CID 141353870) is 4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole.

What is the SMILES notation for 4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole?

The canonical SMILES for 4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole is c1ccc(-c2c(-c3nnn[nH]3)c(-c3csnn3)c3c(c2-c2cccnn2)c(-c2ncccn2)c(-c2cnccn2)n3-c2cc[nH]n2)nc1.

What is the InChIKey of 4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole?

The InChIKey is AAWGNUZVFLDFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N16S/c1-2-8-33-17(5-1)22-23(18-6-3-11-37-39-18)25-27(30-35-9-4-10-36-30)28(19-15-32-13-14-34-19)47(21-7-12-38-41-21)29(25)24(20-16-48-46-40-20)26(22)31-42-44-45-43-31/h1-16H,(H,38,41)(H,42,43,44,45).

What are the key properties of 4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole?

4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole has a molecular weight of 646.66 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-pyrazin-2-yl-1-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-tetrazol-5-yl)indol-7-yl]thiadiazole is sourced from PubChem (CID 141353870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).