3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol

C27H22FN7O — CID 136943292

IUPAC3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
SMILESCCNCc1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C27H22FN7O/c1-2-29-11-15-6-17(13-30-12-15)23-10-21-24(14-31-23)34-35-26(21)27-32-22-5-3-4-20(25(22)33-27)16-7-18(28)9-19(36)8-16/h3-10,12-14,29,36H,2,11H2,1H3,(H,32,33)(H,34,35)
InChIKeyMWZGOUYPGYYMEP-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.18
Rot. Bonds6

About 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol

3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (PubChem CID 136943292) has the molecular formula C27H22FN7O and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
PubChem CID136943292
Molecular FormulaC27H22FN7O
Molecular Weight479.52 g/mol
Exact Mass479.19
IUPAC Name3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
SMILESCCNCc1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C27H22FN7O/c1-2-29-11-15-6-17(13-30-12-15)23-10-21-24(14-31-23)34-35-26(21)27-32-22-5-3-4-20(25(22)33-27)16-7-18(28)9-19(36)8-16/h3-10,12-14,29,36H,2,11H2,1H3,(H,32,33)(H,34,35)
InChIKeyMWZGOUYPGYYMEP-UHFFFAOYSA-N
XLogP5.18
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (CID 136943292) is 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is CCNCc1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The InChIKey is MWZGOUYPGYYMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O/c1-2-29-11-15-6-17(13-30-12-15)23-10-21-24(14-31-23)34-35-26(21)27-32-22-5-3-4-20(25(22)33-27)16-7-18(28)9-19(36)8-16/h3-10,12-14,29,36H,2,11H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol has a molecular weight of 479.52 g/mol, XLogP of 5.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is sourced from PubChem (CID 136943292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).