2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one

C23H17FN6O — CID 135351066

IUPAC2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one
SMILESO=C1c2cc(-c3cccnc3)c(F)cc2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C23H17FN6O/c24-19-9-15-12-29(23(31)18(15)10-17(19)14-3-2-8-25-11-14)21-5-1-4-20(27-21)22-28-26-13-30(22)16-6-7-16/h1-5,8-11,13,16H,6-7,12H2
InChIKeyURLNNGLHJLHKAL-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.04
Rot. Bonds4

About 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one

2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one (PubChem CID 135351066) has the molecular formula C23H17FN6O and a molecular weight of 412.43 g/mol. Its IUPAC name is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one
PubChem CID135351066
Molecular FormulaC23H17FN6O
Molecular Weight412.43 g/mol
Exact Mass412.14
IUPAC Name2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one
SMILESO=C1c2cc(-c3cccnc3)c(F)cc2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C23H17FN6O/c24-19-9-15-12-29(23(31)18(15)10-17(19)14-3-2-8-25-11-14)21-5-1-4-20(27-21)22-28-26-13-30(22)16-6-7-16/h1-5,8-11,13,16H,6-7,12H2
InChIKeyURLNNGLHJLHKAL-UHFFFAOYSA-N
XLogP4.04
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one?
The IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one (CID 135351066) is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one is O=C1c2cc(-c3cccnc3)c(F)cc2CN1c1cccc(-c2nncn2C2CC2)n1.
What is the InChIKey of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one?
The InChIKey is URLNNGLHJLHKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O/c24-19-9-15-12-29(23(31)18(15)10-17(19)14-3-2-8-25-11-14)21-5-1-4-20(27-21)22-28-26-13-30(22)16-6-7-16/h1-5,8-11,13,16H,6-7,12H2.
What are the key properties of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one?
2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one has a molecular weight of 412.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-6-pyridin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 135351066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).