7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one

C26H22F2N4O2 — CID 118377069

IUPAC7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5ccc(N)cc5C(F)F)c4C3=O)cc2)cn1
InChIInChI=1S/C26H22F2N4O2/c1-31-14-19(12-30-31)17-7-5-16(6-8-17)13-32-15-18-3-2-4-23(24(18)26(32)33)34-22-10-9-20(29)11-21(22)25(27)28/h2-12,14,25H,13,15,29H2,1H3
InChIKeyJTDHVINUMDOSNC-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.56
Rot. Bonds6

About 7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one

7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 118377069) has the molecular formula C26H22F2N4O2 and a molecular weight of 460.48 g/mol. Its IUPAC name is 7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID118377069
Molecular FormulaC26H22F2N4O2
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Name7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5ccc(N)cc5C(F)F)c4C3=O)cc2)cn1
InChIInChI=1S/C26H22F2N4O2/c1-31-14-19(12-30-31)17-7-5-16(6-8-17)13-32-15-18-3-2-4-23(24(18)26(32)33)34-22-10-9-20(29)11-21(22)25(27)28/h2-12,14,25H,13,15,29H2,1H3
InChIKeyJTDHVINUMDOSNC-UHFFFAOYSA-N
XLogP5.56
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one (CID 118377069) is 7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one is Cn1cc(-c2ccc(CN3Cc4cccc(Oc5ccc(N)cc5C(F)F)c4C3=O)cc2)cn1.
What is the InChIKey of 7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is JTDHVINUMDOSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O2/c1-31-14-19(12-30-31)17-7-5-16(6-8-17)13-32-15-18-3-2-4-23(24(18)26(32)33)34-22-10-9-20(29)11-21(22)25(27)28/h2-12,14,25H,13,15,29H2,1H3.
What are the key properties of 7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 460.48 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118377069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).