2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one

C20H18ClFN4O — CID 71555335

IUPAC2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN(C(CN)c1ccc(F)cc1)C2=O
InChIInChI=1S/C20H18ClFN4O/c1-25-19(17(21)10-24-25)13-4-7-16-14(8-13)11-26(20(16)27)18(9-23)12-2-5-15(22)6-3-12/h2-8,10,18H,9,11,23H2,1H3
InChIKeyACQWABMUAIXLQY-UHFFFAOYSA-N
MW384.84 g/mol
LogP3.54
Rot. Bonds4

About 2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one

2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one (PubChem CID 71555335) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is 2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
PubChem CID71555335
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC Name2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN(C(CN)c1ccc(F)cc1)C2=O
InChIInChI=1S/C20H18ClFN4O/c1-25-19(17(21)10-24-25)13-4-7-16-14(8-13)11-26(20(16)27)18(9-23)12-2-5-15(22)6-3-12/h2-8,10,18H,9,11,23H2,1H3
InChIKeyACQWABMUAIXLQY-UHFFFAOYSA-N
XLogP3.54
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one (CID 71555335) is 2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one is Cn1ncc(Cl)c1-c1ccc2c(c1)CN(C(CN)c1ccc(F)cc1)C2=O.
What is the InChIKey of 2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The InChIKey is ACQWABMUAIXLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c1-25-19(17(21)10-24-25)13-4-7-16-14(8-13)11-26(20(16)27)18(9-23)12-2-5-15(22)6-3-12/h2-8,10,18H,9,11,23H2,1H3.
What are the key properties of 2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one has a molecular weight of 384.84 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 71555335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).