5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine

C25H20FN7O — CID 136942752

IUPAC5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine
SMILESCC(C)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccoc6)cccc5[nH]4)c3c2F)c1
InChIInChI=1S/C25H20FN7O/c1-13(2)29-16-8-15(9-27-10-16)22-21(26)20-19(11-28-22)32-33-24(20)25-30-18-5-3-4-17(23(18)31-25)14-6-7-34-12-14/h3-13,29H,1-2H3,(H,30,31)(H,32,33)
InChIKeyWOVHGFJAYDAIHV-UHFFFAOYSA-N
MW453.48 g/mol
LogP5.78
Rot. Bonds5

About 5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine

5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine (PubChem CID 136942752) has the molecular formula C25H20FN7O and a molecular weight of 453.48 g/mol. Its IUPAC name is 5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine.

Molecular Properties

Compound Name5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine
PubChem CID136942752
Molecular FormulaC25H20FN7O
Molecular Weight453.48 g/mol
Exact Mass453.17
IUPAC Name5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine
SMILESCC(C)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccoc6)cccc5[nH]4)c3c2F)c1
InChIInChI=1S/C25H20FN7O/c1-13(2)29-16-8-15(9-27-10-16)22-21(26)20-19(11-28-22)32-33-24(20)25-30-18-5-3-4-17(23(18)31-25)14-6-7-34-12-14/h3-13,29H,1-2H3,(H,30,31)(H,32,33)
InChIKeyWOVHGFJAYDAIHV-UHFFFAOYSA-N
XLogP5.78
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine?
The IUPAC name of 5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine (CID 136942752) is 5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine.
What is the SMILES notation for 5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine?
The canonical SMILES for 5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine is CC(C)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccoc6)cccc5[nH]4)c3c2F)c1.
What is the InChIKey of 5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine?
The InChIKey is WOVHGFJAYDAIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O/c1-13(2)29-16-8-15(9-27-10-16)22-21(26)20-19(11-28-22)32-33-24(20)25-30-18-5-3-4-17(23(18)31-25)14-6-7-34-12-14/h3-13,29H,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine?
5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine has a molecular weight of 453.48 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine is sourced from PubChem (CID 136942752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).