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

C27H22FN7O — CID 136943297

IUPAC3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
SMILESCN(C)Cc1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C27H22FN7O/c1-35(2)14-15-6-17(12-29-11-15)23-10-21-24(13-30-23)33-34-26(21)27-31-22-5-3-4-20(25(22)32-27)16-7-18(28)9-19(36)8-16/h3-13,36H,14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyFEPDPBIVIOFQFQ-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.14
Rot. Bonds5

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

3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (PubChem CID 136943297) has the molecular formula C27H22FN7O and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
PubChem CID136943297
Molecular FormulaC27H22FN7O
Molecular Weight479.52 g/mol
Exact Mass479.19
IUPAC Name3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
SMILESCN(C)Cc1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C27H22FN7O/c1-35(2)14-15-6-17(12-29-11-15)23-10-21-24(13-30-23)33-34-26(21)27-31-22-5-3-4-20(25(22)32-27)16-7-18(28)9-19(36)8-16/h3-13,36H,14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyFEPDPBIVIOFQFQ-UHFFFAOYSA-N
XLogP5.14
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (CID 136943297) is 3-[2-[5-[5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is CN(C)Cc1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The InChIKey is FEPDPBIVIOFQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O/c1-35(2)14-15-6-17(12-29-11-15)23-10-21-24(13-30-23)33-34-26(21)27-31-22-5-3-4-20(25(22)32-27)16-7-18(28)9-19(36)8-16/h3-13,36H,14H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
3-[2-[5-[5-[(dimethylamino)methyl]-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 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is sourced from PubChem (CID 136943297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).