[3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

C25H19ClF4N8O4 — CID 163281564

About [3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

[3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 163281564) has the molecular formula C25H19ClF4N8O4 and a molecular weight of 606.92 g/mol. Its IUPAC name is [3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 163281564
• Molecular Formula: C25H19ClF4N8O4
• Molecular Weight: 606.92 g/mol
• Exact Mass: 606.12
• IUPAC Name: [3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• SMILES: C=C(OC(=O)C(F)(F)F)C(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2cnc(OC)c(Cl)c2)c1
• InChI: InChI=1S/C25H19ClF4N8O4/c1-12(42-23(40)25(28,29)30)21(39)34-14-4-5-18(27)19(7-14)36-20-16(13-6-17(26)22(41-3)31-8-13)10-32-24(37-20)35-15-9-33-38(2)11-15/h4-11H,1H2,2-3H3,(H,34,39)(H2,32,35,36,37)
• InChIKey: LBIHFQJLNKSTCJ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 145.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.92
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (CID 163281564) is [3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is C=C(OC(=O)C(F)(F)F)C(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2cnc(OC)c(Cl)c2)c1.

What is the InChIKey of [3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is LBIHFQJLNKSTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N8O4/c1-12(42-23(40)25(28,29)30)21(39)34-14-4-5-18(27)19(7-14)36-20-16(13-6-17(26)22(41-3)31-8-13)10-32-24(37-20)35-15-9-33-38(2)11-15/h4-11H,1H2,2-3H3,(H,34,39)(H2,32,35,36,37).

What are the key properties of [3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

[3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 606.92 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 163281564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).