3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide

C29H36F3N7O3 — CID 71034865

IUPAC3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCCN3CCOCC3)cc(C(F)(F)F)c2)cc1N(N)/C=C(\N)c1cnn(C)c1C
InChIInChI=1S/C29H36F3N7O3/c1-19-5-6-21(13-27(19)39(34)18-26(33)25-17-35-37(3)20(25)2)28(40)36-23-14-22(29(30,31)32)15-24(16-23)42-10-4-7-38-8-11-41-12-9-38/h5-6,13-18H,4,7-12,33-34H2,1-3H3,(H,36,40)/b26-18-
InChIKeyRUYYOVGFSHCYON-ITYLOYPMSA-N
MW587.65 g/mol
LogP4.05
Rot. Bonds10

About 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide

3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 71034865) has the molecular formula C29H36F3N7O3 and a molecular weight of 587.65 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID71034865
Molecular FormulaC29H36F3N7O3
Molecular Weight587.65 g/mol
Exact Mass587.28
IUPAC Name3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCCN3CCOCC3)cc(C(F)(F)F)c2)cc1N(N)/C=C(\N)c1cnn(C)c1C
InChIInChI=1S/C29H36F3N7O3/c1-19-5-6-21(13-27(19)39(34)18-26(33)25-17-35-37(3)20(25)2)28(40)36-23-14-22(29(30,31)32)15-24(16-23)42-10-4-7-38-8-11-41-12-9-38/h5-6,13-18H,4,7-12,33-34H2,1-3H3,(H,36,40)/b26-18-
InChIKeyRUYYOVGFSHCYON-ITYLOYPMSA-N
XLogP4.05
TPSA123.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide
CID 71034876
3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71035195
3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide
CID 162544636
3-[amino-[(Z)-2-(dimethylamino)-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-4-methyl-N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 154470970
3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71034847
3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 154471034
1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone
CID 162544613
3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 118963984
3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 154471089
3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 162600407
N-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 113010875
5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-N-[4-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 90904859

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide (CID 71034865) is 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(OCCCN3CCOCC3)cc(C(F)(F)F)c2)cc1N(N)/C=C(\N)c1cnn(C)c1C.
What is the InChIKey of 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RUYYOVGFSHCYON-ITYLOYPMSA-N. The full InChI is InChI=1S/C29H36F3N7O3/c1-19-5-6-21(13-27(19)39(34)18-26(33)25-17-35-37(3)20(25)2)28(40)36-23-14-22(29(30,31)32)15-24(16-23)42-10-4-7-38-8-11-41-12-9-38/h5-6,13-18H,4,7-12,33-34H2,1-3H3,(H,36,40)/b26-18-.
What are the key properties of 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide?
3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 587.65 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71034865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).