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

C25H21F4N7O2 — CID 163281540

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

N-[4-fluoro-3-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 163281540) has the molecular formula C25H21F4N7O2 and a molecular weight of 527.48 g/mol. Its IUPAC name is N-[4-fluoro-3-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 163281540
• Molecular Formula: C25H21F4N7O2
• Molecular Weight: 527.48 g/mol
• Exact Mass: 527.17
• IUPAC Name: N-[4-fluoro-3-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(OC)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C25H21F4N7O2/c1-4-22(37)32-15-6-7-19(26)20(10-15)34-23-17(12-30-24(35-23)33-16-11-31-36(2)13-16)14-5-8-21(38-3)18(9-14)25(27,28)29/h4-13H,1H2,2-3H3,(H,32,37)(H2,30,33,34,35)
• InChIKey: AOXLREPFYVSBLM-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.48
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
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 N-[4-fluoro-3-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-fluoro-3-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 163281540) is N-[4-fluoro-3-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-fluoro-3-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(OC)c(C(F)(F)F)c2)c1.

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

The InChIKey is AOXLREPFYVSBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N7O2/c1-4-22(37)32-15-6-7-19(26)20(10-15)34-23-17(12-30-24(35-23)33-16-11-31-36(2)13-16)14-5-8-21(38-3)18(9-14)25(27,28)29/h4-13H,1H2,2-3H3,(H,32,37)(H2,30,33,34,35).

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

N-[4-fluoro-3-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 527.48 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163281540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).