1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile

C22H20N8S — CID 171618729

About 1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile

1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171618729) has the molecular formula C22H20N8S and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171618729
• Molecular Formula: C22H20N8S
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.15
• IUPAC Name: 1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: CNc1cc(-n2ccc3cc(C#N)cnc32)ncc1-c1nnc(C2CC3(CNC3)C2)s1
• InChI: InChI=1S/C22H20N8S/c1-24-17-5-18(30-3-2-14-4-13(8-23)9-27-19(14)30)26-10-16(17)21-29-28-20(31-21)15-6-22(7-15)11-25-12-22/h2-5,9-10,15,25H,6-7,11-12H2,1H3,(H,24,26)
• InChIKey: YHPSRNGXBDKDIS-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171618729) is 1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile is CNc1cc(-n2ccc3cc(C#N)cnc32)ncc1-c1nnc(C2CC3(CNC3)C2)s1.

What is the InChIKey of 1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is YHPSRNGXBDKDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8S/c1-24-17-5-18(30-3-2-14-4-13(8-23)9-27-19(14)30)26-10-16(17)21-29-28-20(31-21)15-6-22(7-15)11-25-12-22/h2-5,9-10,15,25H,6-7,11-12H2,1H3,(H,24,26).

What are the key properties of 1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 428.53 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-(2-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171618729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).