3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol

C28H23FN8O2 — CID 136945917

IUPAC3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol
SMILESOc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)c1
InChIInChI=1S/C28H23FN8O2/c29-18-7-15(8-19(38)11-18)24-26-23(3-6-32-24)34-28(35-26)25-22-10-17(13-33-27(22)37-36-25)16-9-21(14-31-12-16)39-20-1-4-30-5-2-20/h3,6-14,20,30,38H,1-2,4-5H2,(H,34,35)(H,33,36,37)
InChIKeyGSJLPWWGUBPNFW-UHFFFAOYSA-N
MW522.54 g/mol
LogP4.60
Rot. Bonds5

About 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol

3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol (PubChem CID 136945917) has the molecular formula C28H23FN8O2 and a molecular weight of 522.54 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol
PubChem CID136945917
Molecular FormulaC28H23FN8O2
Molecular Weight522.54 g/mol
Exact Mass522.19
IUPAC Name3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol
SMILESOc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)c1
InChIInChI=1S/C28H23FN8O2/c29-18-7-15(8-19(38)11-18)24-26-23(3-6-32-24)34-28(35-26)25-22-10-17(13-33-27(22)37-36-25)16-9-21(14-31-12-16)39-20-1-4-30-5-2-20/h3,6-14,20,30,38H,1-2,4-5H2,(H,34,35)(H,33,36,37)
InChIKeyGSJLPWWGUBPNFW-UHFFFAOYSA-N
XLogP4.60
TPSA137.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol?
The IUPAC name of 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol (CID 136945917) is 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol.
What is the SMILES notation for 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol?
The canonical SMILES for 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol is Oc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)c1.
What is the InChIKey of 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol?
The InChIKey is GSJLPWWGUBPNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O2/c29-18-7-15(8-19(38)11-18)24-26-23(3-6-32-24)34-28(35-26)25-22-10-17(13-33-27(22)37-36-25)16-9-21(14-31-12-16)39-20-1-4-30-5-2-20/h3,6-14,20,30,38H,1-2,4-5H2,(H,34,35)(H,33,36,37).
What are the key properties of 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol?
3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol has a molecular weight of 522.54 g/mol, XLogP of 4.60, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol is sourced from PubChem (CID 136945917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).