ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide

C27H25F4N7O — CID 176545864

About ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide

ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide (PubChem CID 176545864) has the molecular formula C27H25F4N7O and a molecular weight of 539.54 g/mol. Its IUPAC name is ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide.

Molecular Properties

• Compound Name: ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide
• PubChem CID: 176545864
• Molecular Formula: C27H25F4N7O
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.21
• IUPAC Name: ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide
• SMILES: C=C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(C(F)(F)F)cc2)c1.CC
• InChI: InChI=1S/C25H19F4N7O.C2H6/c1-3-4-22(37)32-17-9-10-20(26)21(11-17)34-23-19(15-5-7-16(8-6-15)25(27,28)29)13-30-24(35-23)33-18-12-31-36(2)14-18;1-2/h4-14H,1H2,2H3,(H,32,37)(H2,30,33,34,35);1-2H3
• InChIKey: LAIMZSKDJNDJMD-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide?

The IUPAC name of ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide (CID 176545864) is ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide.

What is the SMILES notation for ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide?

The canonical SMILES for ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide is C=C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(C(F)(F)F)cc2)c1.CC.

What is the InChIKey of ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide?

The InChIKey is LAIMZSKDJNDJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O.C2H6/c1-3-4-22(37)32-17-9-10-20(26)21(11-17)34-23-19(15-5-7-16(8-6-15)25(27,28)29)13-30-24(35-23)33-18-12-31-36(2)14-18;1-2/h4-14H,1H2,2H3,(H,32,37)(H2,30,33,34,35);1-2H3.

What are the key properties of ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide?

ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide has a molecular weight of 539.54 g/mol, XLogP of 6.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide is sourced from PubChem (CID 176545864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).