3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol

C28H23FN8O2 — CID 137002170

IUPAC3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol
SMILESOc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)c1
InChIInChI=1S/C28H23FN8O2/c29-17-5-15(6-18(38)8-17)22-12-32-13-25-26(22)35-28(34-25)27-21-9-23(33-14-24(21)36-37-27)16-7-20(11-31-10-16)39-19-1-3-30-4-2-19/h5-14,19,30,38H,1-4H2,(H,34,35)(H,36,37)
InChIKeyTUNXXSOEPYZLLR-UHFFFAOYSA-N
MW522.54 g/mol
LogP4.60
Rot. Bonds5

About 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol

3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol (PubChem CID 137002170) 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)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol
PubChem CID137002170
Molecular FormulaC28H23FN8O2
Molecular Weight522.54 g/mol
Exact Mass522.19
IUPAC Name3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol
SMILESOc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)c1
InChIInChI=1S/C28H23FN8O2/c29-17-5-15(6-18(38)8-17)22-12-32-13-25-26(22)35-28(34-25)27-21-9-23(33-14-24(21)36-37-27)16-7-20(11-31-10-16)39-19-1-3-30-4-2-19/h5-14,19,30,38H,1-4H2,(H,34,35)(H,36,37)
InChIKeyTUNXXSOEPYZLLR-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)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol?
The IUPAC name of 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol (CID 137002170) is 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol.
What is the SMILES notation for 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol?
The canonical SMILES for 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol is Oc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)c1.
What is the InChIKey of 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol?
The InChIKey is TUNXXSOEPYZLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O2/c29-17-5-15(6-18(38)8-17)22-12-32-13-25-26(22)35-28(34-25)27-21-9-23(33-14-24(21)36-37-27)16-7-20(11-31-10-16)39-19-1-3-30-4-2-19/h5-14,19,30,38H,1-4H2,(H,34,35)(H,36,37).
What are the key properties of 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol?
3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-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)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol is sourced from PubChem (CID 137002170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).