4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide

C30H33FN6O4Si — CID 175415712

IUPAC4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide
SMILESC=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)nn2COCC[Si](C)(C)C)cc1
InChIInChI=1S/C30H33FN6O4Si/c1-6-25(38)35-22-10-7-20(8-11-22)28-26(27(29(32)39)36-37(28)18-40-15-16-42(3,4)5)21-9-12-24(23(31)17-21)41-30-33-14-13-19(2)34-30/h6-14,17H,1,15-16,18H2,2-5H3,(H2,32,39)(H,35,38)
InChIKeyXAUNVQZQPXFKCU-UHFFFAOYSA-N
MW588.72 g/mol
LogP5.78
Rot. Bonds12

About 4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide

4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide (PubChem CID 175415712) has the molecular formula C30H33FN6O4Si and a molecular weight of 588.72 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide
PubChem CID175415712
Molecular FormulaC30H33FN6O4Si
Molecular Weight588.72 g/mol
Exact Mass588.23
IUPAC Name4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide
SMILESC=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)nn2COCC[Si](C)(C)C)cc1
InChIInChI=1S/C30H33FN6O4Si/c1-6-25(38)35-22-10-7-20(8-11-22)28-26(27(29(32)39)36-37(28)18-40-15-16-42(3,4)5)21-9-12-24(23(31)17-21)41-30-33-14-13-19(2)34-30/h6-14,17H,1,15-16,18H2,2-5H3,(H2,32,39)(H,35,38)
InChIKeyXAUNVQZQPXFKCU-UHFFFAOYSA-N
XLogP5.78
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 170782543
N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide
CID 167248109
N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 167248147
3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide
CID 176889233
N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155722892
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide
CID 167248050
N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 171617403
N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide
CID 170782673
methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate
CID 155722910
N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
CID 171617707
CID 163377370
CID 163377370
N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171853203

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide (CID 175415712) is 4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide is C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)nn2COCC[Si](C)(C)C)cc1.
What is the InChIKey of 4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide?
The InChIKey is XAUNVQZQPXFKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4Si/c1-6-25(38)35-22-10-7-20(8-11-22)28-26(27(29(32)39)36-37(28)18-40-15-16-42(3,4)5)21-9-12-24(23(31)17-21)41-30-33-14-13-19(2)34-30/h6-14,17H,1,15-16,18H2,2-5H3,(H2,32,39)(H,35,38).
What are the key properties of 4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide?
4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide has a molecular weight of 588.72 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 175415712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).