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

C30H25FN6O2 — CID 137038388

IUPAC3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C30H25FN6O2/c31-20-8-17(9-21(38)12-20)24-6-7-33-29-25(24)13-27(35-29)28-26-11-19(15-34-30(26)37-36-28)18-10-23(16-32-14-18)39-22-4-2-1-3-5-22/h6-16,22,38H,1-5H2,(H,33,35)(H,34,36,37)
InChIKeyCPUGLWQDCYVWEP-UHFFFAOYSA-N
MW520.57 g/mol
LogP6.79
Rot. Bonds5

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

3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol (PubChem CID 137038388) has the molecular formula C30H25FN6O2 and a molecular weight of 520.57 g/mol. Its IUPAC name is 3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol
PubChem CID137038388
Molecular FormulaC30H25FN6O2
Molecular Weight520.57 g/mol
Exact Mass520.20
IUPAC Name3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C30H25FN6O2/c31-20-8-17(9-21(38)12-20)24-6-7-33-29-25(24)13-27(35-29)28-26-11-19(15-34-30(26)37-36-28)18-10-23(16-32-14-18)39-22-4-2-1-3-5-22/h6-16,22,38H,1-5H2,(H,33,35)(H,34,36,37)
InChIKeyCPUGLWQDCYVWEP-UHFFFAOYSA-N
XLogP6.79
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol (CID 137038388) is 3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol is Oc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
The InChIKey is CPUGLWQDCYVWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O2/c31-20-8-17(9-21(38)12-20)24-6-7-33-29-25(24)13-27(35-29)28-26-11-19(15-34-30(26)37-36-28)18-10-23(16-32-14-18)39-22-4-2-1-3-5-22/h6-16,22,38H,1-5H2,(H,33,35)(H,34,36,37).
What are the key properties of 3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol has a molecular weight of 520.57 g/mol, XLogP of 6.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol is sourced from PubChem (CID 137038388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).