6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide

C26H27FN4O3 — CID 19404201

IUPAC6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27FN4O3/c1-17-24(18(2)31(29-17)16-19-9-8-10-20(27)15-19)28-23(32)13-4-3-7-14-30-25(33)21-11-5-6-12-22(21)26(30)34/h5-6,8-12,15H,3-4,7,13-14,16H2,1-2H3,(H,28,32)
InChIKeyGPAKCTRUQZIORJ-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.48
Rot. Bonds9

About 6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide

6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide (PubChem CID 19404201) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide.

Molecular Properties

Compound Name6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide
PubChem CID19404201
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27FN4O3/c1-17-24(18(2)31(29-17)16-19-9-8-10-20(27)15-19)28-23(32)13-4-3-7-14-30-25(33)21-11-5-6-12-22(21)26(30)34/h5-6,8-12,15H,3-4,7,13-14,16H2,1-2H3,(H,28,32)
InChIKeyGPAKCTRUQZIORJ-UHFFFAOYSA-N
XLogP4.48
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-dioxoisoindol-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide
CID 19409660
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19405944
2-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19405940
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19404233
6-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)hexanamide
CID 5023404
4-fluoro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19405943
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
2-ethyl-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19404141
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19404266
6-(1,3-dioxoisoindol-2-yl)-N-(1-methylpyrazol-3-yl)hexanamide
CID 19405045
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]cyclohexanecarboxamide
CID 19405937
1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343516

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide?
The IUPAC name of 6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide (CID 19404201) is 6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide.
What is the SMILES notation for 6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide?
The canonical SMILES for 6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide is Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)CCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide?
The InChIKey is GPAKCTRUQZIORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-17-24(18(2)31(29-17)16-19-9-8-10-20(27)15-19)28-23(32)13-4-3-7-14-30-25(33)21-11-5-6-12-22(21)26(30)34/h5-6,8-12,15H,3-4,7,13-14,16H2,1-2H3,(H,28,32).
What are the key properties of 6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide?
6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide has a molecular weight of 462.53 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]hexanamide is sourced from PubChem (CID 19404201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).