4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one

C25H21FN4O3 — CID 162696569

IUPAC4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one
SMILESCOc1cccc(C(CO)N2Cc3c(cc(-c4cn[nH]c4)cc3-c3cncc(F)c3)C2=O)c1
InChIInChI=1S/C25H21FN4O3/c1-33-20-4-2-3-15(6-20)24(14-31)30-13-23-21(17-5-19(26)12-27-9-17)7-16(8-22(23)25(30)32)18-10-28-29-11-18/h2-12,24,31H,13-14H2,1H3,(H,28,29)
InChIKeyKHSHIOZOCZECQL-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.98
Rot. Bonds6

About 4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one

4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one (PubChem CID 162696569) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one
PubChem CID162696569
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one
SMILESCOc1cccc(C(CO)N2Cc3c(cc(-c4cn[nH]c4)cc3-c3cncc(F)c3)C2=O)c1
InChIInChI=1S/C25H21FN4O3/c1-33-20-4-2-3-15(6-20)24(14-31)30-13-23-21(17-5-19(26)12-27-9-17)7-16(8-22(23)25(30)32)18-10-28-29-11-18/h2-12,24,31H,13-14H2,1H3,(H,28,29)
InChIKeyKHSHIOZOCZECQL-UHFFFAOYSA-N
XLogP3.98
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
The IUPAC name of 4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one (CID 162696569) is 4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one is COc1cccc(C(CO)N2Cc3c(cc(-c4cn[nH]c4)cc3-c3cncc(F)c3)C2=O)c1.
What is the InChIKey of 4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
The InChIKey is KHSHIOZOCZECQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-33-20-4-2-3-15(6-20)24(14-31)30-13-23-21(17-5-19(26)12-27-9-17)7-16(8-22(23)25(30)32)18-10-28-29-11-18/h2-12,24,31H,13-14H2,1H3,(H,28,29).
What are the key properties of 4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one has a molecular weight of 444.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-3-pyridinyl)-2-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 162696569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).