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

C28H23FN8O — CID 136945878

IUPAC3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-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(CN7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C28H23FN8O/c29-20-8-17(9-21(38)11-20)24-26-23(3-4-31-24)33-28(34-26)25-22-10-19(14-32-27(22)36-35-25)18-7-16(12-30-13-18)15-37-5-1-2-6-37/h3-4,7-14,38H,1-2,5-6,15H2,(H,33,34)(H,32,35,36)
InChIKeyURZXXPHUJKEJKA-UHFFFAOYSA-N
MW506.55 g/mol
LogP5.07
Rot. Bonds5

About 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol (PubChem CID 136945878) has the molecular formula C28H23FN8O and a molecular weight of 506.55 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol
PubChem CID136945878
Molecular FormulaC28H23FN8O
Molecular Weight506.55 g/mol
Exact Mass506.20
IUPAC Name3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-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(CN7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C28H23FN8O/c29-20-8-17(9-21(38)11-20)24-26-23(3-4-31-24)33-28(34-26)25-22-10-19(14-32-27(22)36-35-25)18-7-16(12-30-13-18)15-37-5-1-2-6-37/h3-4,7-14,38H,1-2,5-6,15H2,(H,33,34)(H,32,35,36)
InChIKeyURZXXPHUJKEJKA-UHFFFAOYSA-N
XLogP5.07
TPSA119.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol (CID 136945878) is 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-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(CN7CCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol?
The InChIKey is URZXXPHUJKEJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O/c29-20-8-17(9-21(38)11-20)24-26-23(3-4-31-24)33-28(34-26)25-22-10-19(14-32-27(22)36-35-25)18-7-16(12-30-13-18)15-37-5-1-2-6-37/h3-4,7-14,38H,1-2,5-6,15H2,(H,33,34)(H,32,35,36).
What are the key properties of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol has a molecular weight of 506.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol is sourced from PubChem (CID 136945878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).