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

C27H33F3N8O3 — CID 165410680

IUPACN-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide
SMILESCCNc1cc(-c2c(/C(=N/C)NN)cnn2C)cc(N2Cc3c(cc(COCC(C)(C)O)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C27H33F3N8O3/c1-6-33-21-9-16(23-18(11-34-37(23)5)24(32-4)36-31)10-22(35-21)38-12-19-17(25(38)39)7-15(8-20(19)27(28,29)30)13-41-14-26(2,3)40/h7-11,40H,6,12-14,31H2,1-5H3,(H,32,36)(H,33,35)
InChIKeyBGFRQKYIPDWKNL-UHFFFAOYSA-N
MW574.61 g/mol
LogP3.22
Rot. Bonds9

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

N-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide (PubChem CID 165410680) has the molecular formula C27H33F3N8O3 and a molecular weight of 574.61 g/mol. Its IUPAC name is N-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound NameN-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide
PubChem CID165410680
Molecular FormulaC27H33F3N8O3
Molecular Weight574.61 g/mol
Exact Mass574.26
IUPAC NameN-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide
SMILESCCNc1cc(-c2c(/C(=N/C)NN)cnn2C)cc(N2Cc3c(cc(COCC(C)(C)O)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C27H33F3N8O3/c1-6-33-21-9-16(23-18(11-34-37(23)5)24(32-4)36-31)10-22(35-21)38-12-19-17(25(38)39)7-15(8-20(19)27(28,29)30)13-41-14-26(2,3)40/h7-11,40H,6,12-14,31H2,1-5H3,(H,32,36)(H,33,35)
InChIKeyBGFRQKYIPDWKNL-UHFFFAOYSA-N
XLogP3.22
TPSA142.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

(2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate
CID 137472668
6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one
CID 137472672
tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane
CID 157038874
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
2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(propan-2-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410694
4-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165410782
2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410905
2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410971
2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410974
2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410990
2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165411017
tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate
CID 165411019

Frequently Asked Questions

What is the IUPAC name of N-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide?
The IUPAC name of N-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide (CID 165410680) is N-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for N-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for N-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide is CCNc1cc(-c2c(/C(=N/C)NN)cnn2C)cc(N2Cc3c(cc(COCC(C)(C)O)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of N-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide?
The InChIKey is BGFRQKYIPDWKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O3/c1-6-33-21-9-16(23-18(11-34-37(23)5)24(32-4)36-31)10-22(35-21)38-12-19-17(25(38)39)7-15(8-20(19)27(28,29)30)13-41-14-26(2,3)40/h7-11,40H,6,12-14,31H2,1-5H3,(H,32,36)(H,33,35).
What are the key properties of N-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide?
N-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide has a molecular weight of 574.61 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 165410680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).