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

C29H24FN7O2 — CID 137033944

IUPAC3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
SMILESOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C29H24FN7O2/c30-18-7-16(8-19(38)10-18)28-22-12-26(35-24(22)3-6-33-28)29-23-11-25(34-15-27(23)36-37-29)17-9-21(14-32-13-17)39-20-1-4-31-5-2-20/h3,6-15,20,31,35,38H,1-2,4-5H2,(H,36,37)
InChIKeyCEGBRACSRLTDAJ-UHFFFAOYSA-N
MW521.56 g/mol
LogP5.21
Rot. Bonds5

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

3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol (PubChem CID 137033944) has the molecular formula C29H24FN7O2 and a molecular weight of 521.56 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]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
PubChem CID137033944
Molecular FormulaC29H24FN7O2
Molecular Weight521.56 g/mol
Exact Mass521.20
IUPAC Name3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
SMILESOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C29H24FN7O2/c30-18-7-16(8-19(38)10-18)28-22-12-26(35-24(22)3-6-33-28)29-23-11-25(34-15-27(23)36-37-29)17-9-21(14-32-13-17)39-20-1-4-31-5-2-20/h3,6-15,20,31,35,38H,1-2,4-5H2,(H,36,37)
InChIKeyCEGBRACSRLTDAJ-UHFFFAOYSA-N
XLogP5.21
TPSA124.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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]-1H-pyrrolo[3,2-c]pyridin-4-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]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol (CID 137033944) is 3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-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]-1H-pyrrolo[3,2-c]pyridin-4-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]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol is Oc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)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]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol?
The InChIKey is CEGBRACSRLTDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O2/c30-18-7-16(8-19(38)10-18)28-22-12-26(35-24(22)3-6-33-28)29-23-11-25(34-15-27(23)36-37-29)17-9-21(14-32-13-17)39-20-1-4-31-5-2-20/h3,6-15,20,31,35,38H,1-2,4-5H2,(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]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol?
3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol has a molecular weight of 521.56 g/mol, XLogP of 5.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 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]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol is sourced from PubChem (CID 137033944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).