4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide

C30H28F3N7O3 — CID 156842305

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide (PubChem CID 156842305) has the molecular formula C30H28F3N7O3 and a molecular weight of 591.59 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide
• PubChem CID: 156842305
• Molecular Formula: C30H28F3N7O3
• Molecular Weight: 591.59 g/mol
• Exact Mass: 591.22
• IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide
• SMILES: C=CC(=O)N1CCC(Nc2nccc(Oc3cc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)n2)C1
• InChI: InChI=1S/C30H28F3N7O3/c1-4-27(41)39-10-8-22(16-39)37-29-34-9-7-26(38-29)43-25-11-20(6-5-18(25)2)28(42)36-23-12-21(30(31,32)33)13-24(14-23)40-15-19(3)35-17-40/h4-7,9,11-15,17,22H,1,8,10,16H2,2-3H3,(H,36,42)(H,34,37,38)
• InChIKey: XAIOJBJTCPRGOD-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide?

The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide (CID 156842305) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide.

What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide?

The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide is C=CC(=O)N1CCC(Nc2nccc(Oc3cc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)n2)C1.

What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide?

The InChIKey is XAIOJBJTCPRGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O3/c1-4-27(41)39-10-8-22(16-39)37-29-34-9-7-26(38-29)43-25-11-20(6-5-18(25)2)28(42)36-23-12-21(30(31,32)33)13-24(14-23)40-15-19(3)35-17-40/h4-7,9,11-15,17,22H,1,8,10,16H2,2-3H3,(H,36,42)(H,34,37,38).

What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide?

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide has a molecular weight of 591.59 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 156842305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).