methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate

C30H27F3N4O3 — CID 67384472

About methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate

methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate (PubChem CID 67384472) has the molecular formula C30H27F3N4O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate
• PubChem CID: 67384472
• Molecular Formula: C30H27F3N4O3
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.20
• IUPAC Name: methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate
• SMILES: COC(=O)C(Cc1cnn(C)c1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H27F3N4O3/c1-36-19-23(18-35-36)17-27(29(39)40-2)37(20-22-3-8-24(9-4-22)25-13-15-34-16-14-25)28(38)12-7-21-5-10-26(11-6-21)30(31,32)33/h3-16,18-19,27H,17,20H2,1-2H3/b12-7+
• InChIKey: GRTBEOUMLGWWAA-KPKJPENVSA-N
• XLogP: 5.33
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?

The IUPAC name of methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate (CID 67384472) is methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate.

What is the SMILES notation for methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?

The canonical SMILES for methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate is COC(=O)C(Cc1cnn(C)c1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1.

What is the InChIKey of methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?

The InChIKey is GRTBEOUMLGWWAA-KPKJPENVSA-N. The full InChI is InChI=1S/C30H27F3N4O3/c1-36-19-23(18-35-36)17-27(29(39)40-2)37(20-22-3-8-24(9-4-22)25-13-15-34-16-14-25)28(38)12-7-21-5-10-26(11-6-21)30(31,32)33/h3-16,18-19,27H,17,20H2,1-2H3/b12-7+.

What are the key properties of methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?

methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate has a molecular weight of 548.57 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1-methylpyrazol-4-yl)-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 67384472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).