3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

C26H23FN6O — CID 67521187

IUPAC3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1cc2c(-c3ccoc3)ccc(F)c2cn1
InChIInChI=1S/C26H23FN6O/c27-24-2-1-20(16-5-8-34-15-16)21-10-25(30-13-23(21)24)22-9-17(11-31-26(22)28)18-12-32-33(14-18)19-3-6-29-7-4-19/h1-2,5,8-15,19,29H,3-4,6-7H2,(H2,28,31)
InChIKeyUMKFFDXCVDPMOA-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.07
Rot. Bonds4

About 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 67521187) has the molecular formula C26H23FN6O and a molecular weight of 454.51 g/mol. Its IUPAC name is 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID67521187
Molecular FormulaC26H23FN6O
Molecular Weight454.51 g/mol
Exact Mass454.19
IUPAC Name3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1cc2c(-c3ccoc3)ccc(F)c2cn1
InChIInChI=1S/C26H23FN6O/c27-24-2-1-20(16-5-8-34-15-16)21-10-25(30-13-23(21)24)22-9-17(11-31-26(22)28)18-12-32-33(14-18)19-3-6-29-7-4-19/h1-2,5,8-15,19,29H,3-4,6-7H2,(H2,28,31)
InChIKeyUMKFFDXCVDPMOA-UHFFFAOYSA-N
XLogP5.07
TPSA94.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 67521187) is 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1cc2c(-c3ccoc3)ccc(F)c2cn1.
What is the InChIKey of 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is UMKFFDXCVDPMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O/c27-24-2-1-20(16-5-8-34-15-16)21-10-25(30-13-23(21)24)22-9-17(11-31-26(22)28)18-12-32-33(14-18)19-3-6-29-7-4-19/h1-2,5,8-15,19,29H,3-4,6-7H2,(H2,28,31).
What are the key properties of 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 454.51 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 67521187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).