(Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide

C34H45FN6O3Si — CID 174019875

IUPAC(Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide
SMILESC=NN(C)/C(=C\C)C(=O)NC(C(=O)Nc1ccc(-c2c(C)nn(COCC[Si](C)(C)C)c2C)cc1)[C@H]1CCc2c(F)cccc21
InChIInChI=1S/C34H45FN6O3Si/c1-9-30(40(5)36-4)33(42)38-32(28-18-17-27-26(28)11-10-12-29(27)35)34(43)37-25-15-13-24(14-16-25)31-22(2)39-41(23(31)3)21-44-19-20-45(6,7)8/h9-16,28,32H,4,17-21H2,1-3,5-8H3,(H,37,43)(H,38,42)/b30-9-/t28-,32?/m0/s1
InChIKeyBCSHZBHZBJJICW-AUTJJSMESA-N
MW632.86 g/mol
LogP6.22
Rot. Bonds13

About (Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide

(Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide (PubChem CID 174019875) has the molecular formula C34H45FN6O3Si and a molecular weight of 632.86 g/mol. Its IUPAC name is (Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide
PubChem CID174019875
Molecular FormulaC34H45FN6O3Si
Molecular Weight632.86 g/mol
Exact Mass632.33
IUPAC Name(Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide
SMILESC=NN(C)/C(=C\C)C(=O)NC(C(=O)Nc1ccc(-c2c(C)nn(COCC[Si](C)(C)C)c2C)cc1)[C@H]1CCc2c(F)cccc21
InChIInChI=1S/C34H45FN6O3Si/c1-9-30(40(5)36-4)33(42)38-32(28-18-17-27-26(28)11-10-12-29(27)35)34(43)37-25-15-13-24(14-16-25)31-22(2)39-41(23(31)3)21-44-19-20-45(6,7)8/h9-16,28,32H,4,17-21H2,1-3,5-8H3,(H,37,43)(H,38,42)/b30-9-/t28-,32?/m0/s1
InChIKeyBCSHZBHZBJJICW-AUTJJSMESA-N
XLogP6.22
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.86
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide?
The IUPAC name of (Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide (CID 174019875) is (Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide.
What is the SMILES notation for (Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide?
The canonical SMILES for (Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide is C=NN(C)/C(=C\C)C(=O)NC(C(=O)Nc1ccc(-c2c(C)nn(COCC[Si](C)(C)C)c2C)cc1)[C@H]1CCc2c(F)cccc21.
What is the InChIKey of (Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide?
The InChIKey is BCSHZBHZBJJICW-AUTJJSMESA-N. The full InChI is InChI=1S/C34H45FN6O3Si/c1-9-30(40(5)36-4)33(42)38-32(28-18-17-27-26(28)11-10-12-29(27)35)34(43)37-25-15-13-24(14-16-25)31-22(2)39-41(23(31)3)21-44-19-20-45(6,7)8/h9-16,28,32H,4,17-21H2,1-3,5-8H3,(H,37,43)(H,38,42)/b30-9-/t28-,32?/m0/s1.
What are the key properties of (Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide?
(Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide has a molecular weight of 632.86 g/mol, XLogP of 6.22, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-2-[methyl-(methylideneamino)amino]but-2-enamide is sourced from PubChem (CID 174019875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).