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

C31H28FN7O — CID 136943307

IUPAC3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C31H28FN7O/c32-22-9-20(10-23(40)11-22)24-6-3-7-26-29(24)37-31(36-26)30-25-12-27(35-17-28(25)38-39-30)21-8-19(15-34-16-21)14-33-13-18-4-1-2-5-18/h3,6-12,15-18,33,40H,1-2,4-5,13-14H2,(H,36,37)(H,38,39)
InChIKeyPOJKGCQUHNYIAQ-UHFFFAOYSA-N
MW533.61 g/mol
LogP6.35
Rot. Bonds7

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

3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (PubChem CID 136943307) has the molecular formula C31H28FN7O and a molecular weight of 533.61 g/mol. Its IUPAC name is 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
PubChem CID136943307
Molecular FormulaC31H28FN7O
Molecular Weight533.61 g/mol
Exact Mass533.23
IUPAC Name3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C31H28FN7O/c32-22-9-20(10-23(40)11-22)24-6-3-7-26-29(24)37-31(36-26)30-25-12-27(35-17-28(25)38-39-30)21-8-19(15-34-16-21)14-33-13-18-4-1-2-5-18/h3,6-12,15-18,33,40H,1-2,4-5,13-14H2,(H,36,37)(H,38,39)
InChIKeyPOJKGCQUHNYIAQ-UHFFFAOYSA-N
XLogP6.35
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 56.35
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-[(cyclopentylmethylamino)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-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (CID 136943307) is 3-[2-[5-[5-[(cyclopentylmethylamino)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-[(cyclopentylmethylamino)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-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is Oc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The InChIKey is POJKGCQUHNYIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O/c32-22-9-20(10-23(40)11-22)24-6-3-7-26-29(24)37-31(36-26)30-25-12-27(35-17-28(25)38-39-30)21-8-19(15-34-16-21)14-33-13-18-4-1-2-5-18/h3,6-12,15-18,33,40H,1-2,4-5,13-14H2,(H,36,37)(H,38,39).
What are the key properties of 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol has a molecular weight of 533.61 g/mol, XLogP of 6.35, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is sourced from PubChem (CID 136943307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).