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

C26H23FN6O — CID 68786728

IUPAC3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cn[nH]c2C2CCNCC2)cc1-c1cc2c(-c3ccoc3)ccc(F)c2cn1
InChIInChI=1S/C26H23FN6O/c27-23-2-1-18(16-5-8-34-14-16)19-10-24(30-12-22(19)23)20-9-17(11-31-26(20)28)21-13-32-33-25(21)15-3-6-29-7-4-15/h1-2,5,8-15,29H,3-4,6-7H2,(H2,28,31)(H,32,33)
InChIKeyTVFPWZKPYSNBEN-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.14
Rot. Bonds4

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

3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 68786728) 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-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
PubChem CID68786728
Molecular FormulaC26H23FN6O
Molecular Weight454.51 g/mol
Exact Mass454.19
IUPAC Name3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cn[nH]c2C2CCNCC2)cc1-c1cc2c(-c3ccoc3)ccc(F)c2cn1
InChIInChI=1S/C26H23FN6O/c27-23-2-1-18(16-5-8-34-14-16)19-10-24(30-12-22(19)23)20-9-17(11-31-26(20)28)21-13-32-33-25(21)15-3-6-29-7-4-15/h1-2,5,8-15,29H,3-4,6-7H2,(H2,28,31)(H,32,33)
InChIKeyTVFPWZKPYSNBEN-UHFFFAOYSA-N
XLogP5.14
TPSA105.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
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-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine (CID 68786728) is 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine is Nc1ncc(-c2cn[nH]c2C2CCNCC2)cc1-c1cc2c(-c3ccoc3)ccc(F)c2cn1.
What is the InChIKey of 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine?
The InChIKey is TVFPWZKPYSNBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O/c27-23-2-1-18(16-5-8-34-14-16)19-10-24(30-12-22(19)23)20-9-17(11-31-26(20)28)21-13-32-33-25(21)15-3-6-29-7-4-15/h1-2,5,8-15,29H,3-4,6-7H2,(H2,28,31)(H,32,33).
What are the key properties of 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine?
3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 454.51 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 68786728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).