1-[5-[5-(4-formylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile

C23H21N7OS — CID 170163234

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

1-[5-[5-(4-formylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 170163234) has the molecular formula C23H21N7OS and a molecular weight of 443.54 g/mol. Its IUPAC name is 1-[5-[5-(4-formylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[5-(4-formylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 170163234
• Molecular Formula: C23H21N7OS
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.15
• IUPAC Name: 1-[5-[5-(4-formylcyclohexyl)-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(C2CCC(C=O)CC2)s1
• InChI: InChI=1S/C23H21N7OS/c1-25-19-9-20(30-7-6-17-8-15(10-24)11-27-21(17)30)26-12-18(19)23-29-28-22(32-23)16-4-2-14(13-31)3-5-16/h6-9,11-14,16H,2-5H2,1H3,(H,25,26)
• InChIKey: SQLCYFWROLOYSR-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 109.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[5-[5-(4-formylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 170163234) is 1-[5-[5-(4-formylcyclohexyl)-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-(4-formylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 1-[5-[5-(4-formylcyclohexyl)-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(C2CCC(C=O)CC2)s1.

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

The InChIKey is SQLCYFWROLOYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7OS/c1-25-19-9-20(30-7-6-17-8-15(10-24)11-27-21(17)30)26-12-18(19)23-29-28-22(32-23)16-4-2-14(13-31)3-5-16/h6-9,11-14,16H,2-5H2,1H3,(H,25,26).

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

1-[5-[5-(4-formylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 443.54 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-(4-formylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 170163234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).