[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate

C29H21F4N7O3 — CID 170549848

About [4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate

[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate (PubChem CID 170549848) has the molecular formula C29H21F4N7O3 and a molecular weight of 591.53 g/mol. Its IUPAC name is [4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate
• PubChem CID: 170549848
• Molecular Formula: C29H21F4N7O3
• Molecular Weight: 591.53 g/mol
• Exact Mass: 591.16
• IUPAC Name: [4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate
• SMILES: C=CC(=O)N(OC(=O)C(F)(F)F)c1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc3ccccc3c2)c1
• InChI: InChI=1S/C29H21F4N7O3/c1-3-25(41)40(43-27(42)29(31,32)33)21-10-11-23(30)24(13-21)37-26-22(19-9-8-17-6-4-5-7-18(17)12-19)15-34-28(38-26)36-20-14-35-39(2)16-20/h3-16H,1H2,2H3,(H2,34,36,37,38)
• InChIKey: QPCJVMHDPFJTGA-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.53
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate?

The IUPAC name of [4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate (CID 170549848) is [4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate is C=CC(=O)N(OC(=O)C(F)(F)F)c1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc3ccccc3c2)c1.

What is the InChIKey of [4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate?

The InChIKey is QPCJVMHDPFJTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N7O3/c1-3-25(41)40(43-27(42)29(31,32)33)21-10-11-23(30)24(13-21)37-26-22(19-9-8-17-6-4-5-7-18(17)12-19)15-34-28(38-26)36-20-14-35-39(2)16-20/h3-16H,1H2,2H3,(H2,34,36,37,38).

What are the key properties of [4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate?

[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate has a molecular weight of 591.53 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-naphthalen-2-ylpyrimidin-4-yl]amino]-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170549848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).