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

C28H23F4N7O3 — CID 170549859

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

[3-[[5-(4-cyclopropylphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate (PubChem CID 170549859) has the molecular formula C28H23F4N7O3 and a molecular weight of 581.53 g/mol. Its IUPAC name is [3-[[5-(4-cyclopropylphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[[5-(4-cyclopropylphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate
• PubChem CID: 170549859
• Molecular Formula: C28H23F4N7O3
• Molecular Weight: 581.53 g/mol
• Exact Mass: 581.18
• IUPAC Name: [3-[[5-(4-cyclopropylphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-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-c2ccc(C3CC3)cc2)c1
• InChI: InChI=1S/C28H23F4N7O3/c1-3-24(40)39(42-26(41)28(30,31)32)20-10-11-22(29)23(12-20)36-25-21(18-8-6-17(7-9-18)16-4-5-16)14-33-27(37-25)35-19-13-34-38(2)15-19/h3,6-16H,1,4-5H2,2H3,(H2,33,35,36,37)
• InChIKey: OUOVHPHQULNPSH-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.53
LogP ≤ 5	5.92
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 [3-[[5-(4-cyclopropylphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[[5-(4-cyclopropylphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate (CID 170549859) is [3-[[5-(4-cyclopropylphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [3-[[5-(4-cyclopropylphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-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-c2ccc(C3CC3)cc2)c1.

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

The InChIKey is OUOVHPHQULNPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N7O3/c1-3-24(40)39(42-26(41)28(30,31)32)20-10-11-22(29)23(12-20)36-25-21(18-8-6-17(7-9-18)16-4-5-16)14-33-27(37-25)35-19-13-34-38(2)15-19/h3,6-16H,1,4-5H2,2H3,(H2,33,35,36,37).

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

[3-[[5-(4-cyclopropylphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate has a molecular weight of 581.53 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-(4-cyclopropylphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170549859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).