2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

C25H22F2N4O5 — CID 174285976

IUPAC2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1Cc2cc(-c3cnn(C)c3-c3ccc4c(c3)OC(F)(F)O4)ccc2C1=O
InChIInChI=1S/C25H22F2N4O5/c1-3-4-19(23(33)28-13-32)31-12-16-9-14(5-7-17(16)24(31)34)18-11-29-30(2)22(18)15-6-8-20-21(10-15)36-25(26,27)35-20/h5-11,13,19H,3-4,12H2,1-2H3,(H,28,32,33)
InChIKeyGYGIZBOPABACBF-UHFFFAOYSA-N
MW496.47 g/mol
LogP3.47
Rot. Bonds7

About 2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (PubChem CID 174285976) has the molecular formula C25H22F2N4O5 and a molecular weight of 496.47 g/mol. Its IUPAC name is 2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

Molecular Properties

Compound Name2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
PubChem CID174285976
Molecular FormulaC25H22F2N4O5
Molecular Weight496.47 g/mol
Exact Mass496.16
IUPAC Name2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1Cc2cc(-c3cnn(C)c3-c3ccc4c(c3)OC(F)(F)O4)ccc2C1=O
InChIInChI=1S/C25H22F2N4O5/c1-3-4-19(23(33)28-13-32)31-12-16-9-14(5-7-17(16)24(31)34)18-11-29-30(2)22(18)15-6-8-20-21(10-15)36-25(26,27)35-20/h5-11,13,19H,3-4,12H2,1-2H3,(H,28,32,33)
InChIKeyGYGIZBOPABACBF-UHFFFAOYSA-N
XLogP3.47
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The IUPAC name of 2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (CID 174285976) is 2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.
What is the SMILES notation for 2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The canonical SMILES for 2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is CCCC(C(=O)NC=O)N1Cc2cc(-c3cnn(C)c3-c3ccc4c(c3)OC(F)(F)O4)ccc2C1=O.
What is the InChIKey of 2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The InChIKey is GYGIZBOPABACBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O5/c1-3-4-19(23(33)28-13-32)31-12-16-9-14(5-7-17(16)24(31)34)18-11-29-30(2)22(18)15-6-8-20-21(10-15)36-25(26,27)35-20/h5-11,13,19H,3-4,12H2,1-2H3,(H,28,32,33).
What are the key properties of 2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide has a molecular weight of 496.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 174285976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).