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

C29H25FN8O — CID 136945884

IUPAC3-fluoro-5-[2-[5-[5-(piperidin-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(CN7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C29H25FN8O/c30-21-9-18(10-22(39)12-21)25-27-24(4-5-32-25)34-29(35-27)26-23-11-20(15-33-28(23)37-36-26)19-8-17(13-31-14-19)16-38-6-2-1-3-7-38/h4-5,8-15,39H,1-3,6-7,16H2,(H,34,35)(H,33,36,37)
InChIKeyQRGMBROCGPURIJ-UHFFFAOYSA-N
MW520.57 g/mol
LogP5.46
Rot. Bonds5

About 3-fluoro-5-[2-[5-[5-(piperidin-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-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol (PubChem CID 136945884) has the molecular formula C29H25FN8O and a molecular weight of 520.57 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-[5-(piperidin-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-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol
PubChem CID136945884
Molecular FormulaC29H25FN8O
Molecular Weight520.57 g/mol
Exact Mass520.21
IUPAC Name3-fluoro-5-[2-[5-[5-(piperidin-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(CN7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C29H25FN8O/c30-21-9-18(10-22(39)12-21)25-27-24(4-5-32-25)34-29(35-27)26-23-11-20(15-33-28(23)37-36-26)19-8-17(13-31-14-19)16-38-6-2-1-3-7-38/h4-5,8-15,39H,1-3,6-7,16H2,(H,34,35)(H,33,36,37)
InChIKeyQRGMBROCGPURIJ-UHFFFAOYSA-N
XLogP5.46
TPSA119.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.46
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-(piperidin-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-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol (CID 136945884) is 3-fluoro-5-[2-[5-[5-(piperidin-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-(piperidin-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-(piperidin-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(CN7CCCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenol?
The InChIKey is QRGMBROCGPURIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O/c30-21-9-18(10-22(39)12-21)25-27-24(4-5-32-25)34-29(35-27)26-23-11-20(15-33-28(23)37-36-26)19-8-17(13-31-14-19)16-38-6-2-1-3-7-38/h4-5,8-15,39H,1-3,6-7,16H2,(H,34,35)(H,33,36,37).
What are the key properties of 3-fluoro-5-[2-[5-[5-(piperidin-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-(piperidin-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 520.57 g/mol, XLogP of 5.46, 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-(piperidin-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 136945884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).