N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C25H21F4N7O — CID 163281182

About N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 163281182) has the molecular formula C25H21F4N7O and a molecular weight of 511.48 g/mol. Its IUPAC name is N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 163281182
• Molecular Formula: C25H21F4N7O
• Molecular Weight: 511.48 g/mol
• Exact Mass: 511.17
• IUPAC Name: N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(F)cc(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(CC(F)(F)F)cc2)c1
• InChI: InChI=1S/C25H21F4N7O/c1-3-22(37)32-18-8-17(26)9-19(10-18)33-23-21(16-6-4-15(5-7-16)11-25(27,28)29)13-30-24(35-23)34-20-12-31-36(2)14-20/h3-10,12-14H,1,11H2,2H3,(H,32,37)(H2,30,33,34,35)
• InChIKey: HUXMMLJKQVKPKZ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	5.73
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 N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 163281182) is N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)cc(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(CC(F)(F)F)cc2)c1.

What is the InChIKey of N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is HUXMMLJKQVKPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N7O/c1-3-22(37)32-18-8-17(26)9-19(10-18)33-23-21(16-6-4-15(5-7-16)11-25(27,28)29)13-30-24(35-23)34-20-12-31-36(2)14-20/h3-10,12-14H,1,11H2,2H3,(H,32,37)(H2,30,33,34,35).

What are the key properties of N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 511.48 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163281182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).