N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C23H17F5N8O — CID 163281291

About N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 163281291) has the molecular formula C23H17F5N8O and a molecular weight of 516.43 g/mol. Its IUPAC name is N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 163281291
• Molecular Formula: C23H17F5N8O
• Molecular Weight: 516.43 g/mol
• Exact Mass: 516.14
• IUPAC Name: N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-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-c2cnc(F)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C23H17F5N8O/c1-3-19(37)32-13-4-5-17(24)18(7-13)34-21-15(12-6-16(23(26,27)28)20(25)29-8-12)10-30-22(35-21)33-14-9-31-36(2)11-14/h3-11H,1H2,2H3,(H,32,37)(H2,30,33,34,35)
• InChIKey: ZWKNIUDKMRTNDN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 163281291) is N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-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-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-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-c2cnc(F)c(C(F)(F)F)c2)c1.

What is the InChIKey of N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is ZWKNIUDKMRTNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N8O/c1-3-19(37)32-13-4-5-17(24)18(7-13)34-21-15(12-6-16(23(26,27)28)20(25)29-8-12)10-30-22(35-21)33-14-9-31-36(2)11-14/h3-11H,1H2,2H3,(H,32,37)(H2,30,33,34,35).

What are the key properties of N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 516.43 g/mol, XLogP of 5.18, 7 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-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163281291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).