(E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

C₂₈H₂₀F₃N₅O₄ — CID 118753440

About (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

(E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (PubChem CID 118753440) has the molecular formula C₂₈H₂₀F₃N₅O₄ and a molecular weight of 547.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
• PubChem CID: 118753440
• Molecular Formula: C₂₈H₂₀F₃N₅O₄
• Molecular Weight: 547.49 g/mol
• Exact Mass: 547.15
• IUPAC Name: (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
• SMILES: NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C24H16F3N5.C4H4O4/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15;5-3(6)1-2-4(7)8/h1-13,22H,(H2,28,32);1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-;/m0./s1
• InChIKey: PFELQGNXJDRKDW-DSSYAJFBSA-N
• XLogP: 4.34
• TPSA: 151.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	4.34
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 (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?

The IUPAC name of (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (CID 118753440) is (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.

What is the SMILES notation for (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?

The canonical SMILES for (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?

The InChIKey is PFELQGNXJDRKDW-DSSYAJFBSA-N. The full InChI is InChI=1S/C24H16F3N5.C4H4O4/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15;5-3(6)1-2-4(7)8/h1-13,22H,(H2,28,32);1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-;/m0./s1.

What are the key properties of (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?

(E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine has a molecular weight of 547.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is sourced from PubChem (CID 118753440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118753440 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.