7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid

C26H24N6O6S — CID 66760465

About 7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid

7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid (PubChem CID 66760465) has the molecular formula C26H24N6O6S and a molecular weight of 548.58 g/mol. Its IUPAC name is 7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid.

Molecular Properties

• Compound Name: 7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid
• PubChem CID: 66760465
• Molecular Formula: C26H24N6O6S
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.15
• IUPAC Name: 7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid
• SMILES: N#Cc1ccc2cnsc2c1-c1cc2c(-c3cnn(C4CCC(O)CC4)c3)cnc(N)c2o1.O=CO.O=CO
• InChI: InChI=1S/C24H20N6O2S.2CH2O2/c25-8-13-1-2-14-10-29-33-23(14)21(13)20-7-18-19(11-27-24(26)22(18)32-20)15-9-28-30(12-15)16-3-5-17(31)6-4-16;2*2-1-3/h1-2,7,9-12,16-17,31H,3-6H2,(H2,26,27);2*1H,(H,2,3)
• InChIKey: FIEXXKJLGYCQSJ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 201.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid?

The IUPAC name of 7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid (CID 66760465) is 7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid.

What is the SMILES notation for 7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid?

The canonical SMILES for 7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid is N#Cc1ccc2cnsc2c1-c1cc2c(-c3cnn(C4CCC(O)CC4)c3)cnc(N)c2o1.O=CO.O=CO.

What is the InChIKey of 7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid?

The InChIKey is FIEXXKJLGYCQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S.2CH2O2/c25-8-13-1-2-14-10-29-33-23(14)21(13)20-7-18-19(11-27-24(26)22(18)32-20)15-9-28-30(12-15)16-3-5-17(31)6-4-16;2*2-1-3/h1-2,7,9-12,16-17,31H,3-6H2,(H2,26,27);2*1H,(H,2,3).

What are the key properties of 7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid?

7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid has a molecular weight of 548.58 g/mol, XLogP of 4.30, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid is sourced from PubChem (CID 66760465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).