3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol

C27H22FN7O — CID 136943295

IUPAC3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol
SMILESCC(C)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C27H22FN7O/c1-14(2)31-18-7-16(11-29-12-18)23-10-21-24(13-30-23)34-35-26(21)27-32-22-5-3-4-20(25(22)33-27)15-6-17(28)9-19(36)8-15/h3-14,31,36H,1-2H3,(H,32,33)(H,34,35)
InChIKeyZZATXHLHDNCJHW-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.90
Rot. Bonds5

About 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol

3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol (PubChem CID 136943295) has the molecular formula C27H22FN7O and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol
PubChem CID136943295
Molecular FormulaC27H22FN7O
Molecular Weight479.52 g/mol
Exact Mass479.19
IUPAC Name3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol
SMILESCC(C)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C27H22FN7O/c1-14(2)31-18-7-16(11-29-12-18)23-10-21-24(13-30-23)34-35-26(21)27-32-22-5-3-4-20(25(22)33-27)15-6-17(28)9-19(36)8-15/h3-14,31,36H,1-2H3,(H,32,33)(H,34,35)
InChIKeyZZATXHLHDNCJHW-UHFFFAOYSA-N
XLogP5.90
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol?
The IUPAC name of 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol (CID 136943295) is 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol.
What is the SMILES notation for 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol?
The canonical SMILES for 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol is CC(C)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol?
The InChIKey is ZZATXHLHDNCJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O/c1-14(2)31-18-7-16(11-29-12-18)23-10-21-24(13-30-23)34-35-26(21)27-32-22-5-3-4-20(25(22)33-27)15-6-17(28)9-19(36)8-15/h3-14,31,36H,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol?
3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol has a molecular weight of 479.52 g/mol, XLogP of 5.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol is sourced from PubChem (CID 136943295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).