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

C25H21F4N7O — CID 163281419

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

N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 163281419) has the molecular formula C25H21F4N7O and a molecular weight of 511.48 g/mol. Its IUPAC name is N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 163281419
• Molecular Formula: C25H21F4N7O
• Molecular Weight: 511.48 g/mol
• Exact Mass: 511.17
• IUPAC Name: N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(C(F)(F)F)c(C)c2)c1
• InChI: InChI=1S/C25H21F4N7O/c1-4-22(37)32-16-6-8-20(26)21(10-16)34-23-18(15-5-7-19(14(2)9-15)25(27,28)29)12-30-24(35-23)33-17-11-31-36(3)13-17/h4-13H,1H2,2-3H3,(H,32,37)(H2,30,33,34,35)
• InChIKey: PTMIWHXZGROZSV-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	5.96
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-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 163281419) is N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

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

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

The InChIKey is PTMIWHXZGROZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N7O/c1-4-22(37)32-16-6-8-20(26)21(10-16)34-23-18(15-5-7-19(14(2)9-15)25(27,28)29)12-30-24(35-23)33-17-11-31-36(3)13-17/h4-13H,1H2,2-3H3,(H,32,37)(H2,30,33,34,35).

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

N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 511.48 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163281419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).