N-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate

C24H29F3N8O2 — CID 165410607

IUPACN-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate
SMILESCCNc1cc(-c2c(/C(=N/C)NN)cnn2C)cc(N2Cc3c(cc(CC)cc3C(F)(F)F)C2=O)n1.O
InChIInChI=1S/C24H27F3N8O.H2O/c1-5-13-7-15-17(18(8-13)24(25,26)27)12-35(23(15)36)20-10-14(9-19(32-20)30-6-2)21-16(11-31-34(21)4)22(29-3)33-28;/h7-11H,5-6,12,28H2,1-4H3,(H,29,33)(H,30,32);1H2
InChIKeyBCOKZKMIVZYVSM-UHFFFAOYSA-N
MW518.54 g/mol
LogP2.67
Rot. Bonds6

About N-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate

N-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate (PubChem CID 165410607) has the molecular formula C24H29F3N8O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is N-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate.

Molecular Properties

Compound NameN-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate
PubChem CID165410607
Molecular FormulaC24H29F3N8O2
Molecular Weight518.54 g/mol
Exact Mass518.24
IUPAC NameN-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate
SMILESCCNc1cc(-c2c(/C(=N/C)NN)cnn2C)cc(N2Cc3c(cc(CC)cc3C(F)(F)F)C2=O)n1.O
InChIInChI=1S/C24H27F3N8O.H2O/c1-5-13-7-15-17(18(8-13)24(25,26)27)12-35(23(15)36)20-10-14(9-19(32-20)30-6-2)21-16(11-31-34(21)4)22(29-3)33-28;/h7-11H,5-6,12,28H2,1-4H3,(H,29,33)(H,30,32);1H2
InChIKeyBCOKZKMIVZYVSM-UHFFFAOYSA-N
XLogP2.67
TPSA144.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,5-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]pyrazole-3-carboxamide
CID 58379681
5-[2-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
CID 154700581
N-(3-(3-(4-(pyrrolidin-1-ylmethyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880105
N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880225
4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 71625408
2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-propan-2-yl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155384081
2-amino-N-cyclopropyl-5-[7-cyclopropyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155384208
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(2-((2-oxoimidazolidin-1-yl)methyl)-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 118393419
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(2-((2-oxopyrrolidin-1-yl)methyl)-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 118393704
5-({[2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenyl] carbonyl}amino)-5''-methyl-N-(pyridin-3-ylmethyl)-2''H-1,3''-bipyrazole-3-carboxamide
CID 145866452
US11142525, Example 22
CID 146593069
5-(3,4-dimethylphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2971138

Frequently Asked Questions

What is the IUPAC name of N-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate?
The IUPAC name of N-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate (CID 165410607) is N-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate.
What is the SMILES notation for N-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate?
The canonical SMILES for N-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate is CCNc1cc(-c2c(/C(=N/C)NN)cnn2C)cc(N2Cc3c(cc(CC)cc3C(F)(F)F)C2=O)n1.O.
What is the InChIKey of N-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate?
The InChIKey is BCOKZKMIVZYVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O.H2O/c1-5-13-7-15-17(18(8-13)24(25,26)27)12-35(23(15)36)20-10-14(9-19(32-20)30-6-2)21-16(11-31-34(21)4)22(29-3)33-28;/h7-11H,5-6,12,28H2,1-4H3,(H,29,33)(H,30,32);1H2.
What are the key properties of N-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate?
N-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate has a molecular weight of 518.54 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-5-[2-(ethylamino)-6-[5-ethyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide;hydrate is sourced from PubChem (CID 165410607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).