5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine

C28H24N6OS — CID 137117147

IUPAC5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESc1csc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C28H24N6OS/c1-2-5-19(6-3-1)35-20-11-17(14-29-16-20)18-12-23-26(33-34-28(23)31-15-18)24-13-22-21(25-7-4-10-36-25)8-9-30-27(22)32-24/h4,7-16,19H,1-3,5-6H2,(H,30,32)(H,31,33,34)
InChIKeyAWULPCVHPHAZKY-UHFFFAOYSA-N
MW492.61 g/mol
LogP7.00
Rot. Bonds5

About 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine

5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137117147) has the molecular formula C28H24N6OS and a molecular weight of 492.61 g/mol. Its IUPAC name is 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID137117147
Molecular FormulaC28H24N6OS
Molecular Weight492.61 g/mol
Exact Mass492.17
IUPAC Name5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESc1csc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C28H24N6OS/c1-2-5-19(6-3-1)35-20-11-17(14-29-16-20)18-12-23-26(33-34-28(23)31-15-18)24-13-22-21(25-7-4-10-36-25)8-9-30-27(22)32-24/h4,7-16,19H,1-3,5-6H2,(H,30,32)(H,31,33,34)
InChIKeyAWULPCVHPHAZKY-UHFFFAOYSA-N
XLogP7.00
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine (CID 137117147) is 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine is c1csc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is AWULPCVHPHAZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6OS/c1-2-5-19(6-3-1)35-20-11-17(14-29-16-20)18-12-23-26(33-34-28(23)31-15-18)24-13-22-21(25-7-4-10-36-25)8-9-30-27(22)32-24/h4,7-16,19H,1-3,5-6H2,(H,30,32)(H,31,33,34).
What are the key properties of 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?
5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 492.61 g/mol, XLogP of 7.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137117147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).