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

C31H37F3N6O3 — CID 154470970

IUPAC3-[amino-[(Z)-2-(dimethylamino)-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-4-methyl-N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cncc(/C(=C/N(N)c2cc(C(=O)Nc3cc(CN4CCOCC4)c(C)c(C(F)(F)F)c3)ccc2C)N(C)C)c1
InChIInChI=1S/C31H37F3N6O3/c1-20-6-7-22(14-28(20)40(35)19-29(38(3)4)23-13-26(42-5)17-36-16-23)30(41)37-25-12-24(18-39-8-10-43-11-9-39)21(2)27(15-25)31(32,33)34/h6-7,12-17,19H,8-11,18,35H2,1-5H3,(H,37,41)/b29-19-
InChIKeyQXYUROIHSJJTGF-CEUNXORHSA-N
MW598.67 g/mol
LogP5.05
Rot. Bonds9

About 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

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 (PubChem CID 154470970) has the molecular formula C31H37F3N6O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[amino-[(Z)-2-(dimethylamino)-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-4-methyl-N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID154470970
Molecular FormulaC31H37F3N6O3
Molecular Weight598.67 g/mol
Exact Mass598.29
IUPAC Name3-[amino-[(Z)-2-(dimethylamino)-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-4-methyl-N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cncc(/C(=C/N(N)c2cc(C(=O)Nc3cc(CN4CCOCC4)c(C)c(C(F)(F)F)c3)ccc2C)N(C)C)c1
InChIInChI=1S/C31H37F3N6O3/c1-20-6-7-22(14-28(20)40(35)19-29(38(3)4)23-13-26(42-5)17-36-16-23)30(41)37-25-12-24(18-39-8-10-43-11-9-39)21(2)27(15-25)31(32,33)34/h6-7,12-17,19H,8-11,18,35H2,1-5H3,(H,37,41)/b29-19-
InChIKeyQXYUROIHSJJTGF-CEUNXORHSA-N
XLogP5.05
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71034847
3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 162544486
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
3-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86566934
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-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 162621508
N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 154471068
3-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 16579252
N-cyclopropyl-1-methyl-5-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]imidazole-2-carboxamide
CID 71181299
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-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 162600407
3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 24827077

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cncc(/C(=C/N(N)c2cc(C(=O)Nc3cc(CN4CCOCC4)c(C)c(C(F)(F)F)c3)ccc2C)N(C)C)c1.
What is the InChIKey of 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?
The InChIKey is QXYUROIHSJJTGF-CEUNXORHSA-N. The full InChI is InChI=1S/C31H37F3N6O3/c1-20-6-7-22(14-28(20)40(35)19-29(38(3)4)23-13-26(42-5)17-36-16-23)30(41)37-25-12-24(18-39-8-10-43-11-9-39)21(2)27(15-25)31(32,33)34/h6-7,12-17,19H,8-11,18,35H2,1-5H3,(H,37,41)/b29-19-.
What are the key properties of 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?
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 has a molecular weight of 598.67 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154470970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).