N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide

C32H33F3N6O3Si — CID 141450386

About N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide

N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide (PubChem CID 141450386) has the molecular formula C32H33F3N6O3Si and a molecular weight of 634.74 g/mol. Its IUPAC name is N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 141450386
• Molecular Formula: C32H33F3N6O3Si
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.23
• IUPAC Name: N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2cnc3c(n2)c(-c2cnn(Cc4ccc(C(F)(F)F)cc4)c2)cn3COCC[Si](C)(C)C)c1
• InChI: InChI=1S/C32H33F3N6O3Si/c1-5-28(42)38-25-7-6-8-26(15-25)44-29-17-36-31-30(39-29)27(20-40(31)21-43-13-14-45(2,3)4)23-16-37-41(19-23)18-22-9-11-24(12-10-22)32(33,34)35/h5-12,15-17,19-20H,1,13-14,18,21H2,2-4H3,(H,38,42)
• InChIKey: RNEBHYXNXZIBGB-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide (CID 141450386) is N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cnc3c(n2)c(-c2cnn(Cc4ccc(C(F)(F)F)cc4)c2)cn3COCC[Si](C)(C)C)c1.

What is the InChIKey of N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide?

The InChIKey is RNEBHYXNXZIBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3Si/c1-5-28(42)38-25-7-6-8-26(15-25)44-29-17-36-31-30(39-29)27(20-40(31)21-43-13-14-45(2,3)4)23-16-37-41(19-23)18-22-9-11-24(12-10-22)32(33,34)35/h5-12,15-17,19-20H,1,13-14,18,21H2,2-4H3,(H,38,42).

What are the key properties of N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide?

N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide has a molecular weight of 634.74 g/mol, XLogP of 7.59, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 141450386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).