(Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one

C26H26FN7O3 — CID 146435460

About (Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one

(Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one (PubChem CID 146435460) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is (Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one
• PubChem CID: 146435460
• Molecular Formula: C26H26FN7O3
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.21
• IUPAC Name: (Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one
• SMILES: C=C/N=C(\C=C/C)C(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ncc21
• InChI: InChI=1S/C26H26FN7O3/c1-5-7-20(28-6-2)26(37)22-8-18(27)13-33(22)24(36)14-34-23-12-31-21(17-10-29-16(4)30-11-17)9-19(23)25(32-34)15(3)35/h5-7,9-12,18,22H,2,8,13-14H2,1,3-4H3/b7-5-,28-20+/t18-,22+/m1/s1
• InChIKey: ZPKCNJJIESAUPE-KXJFNQEXSA-N
• XLogP: 3.07
• TPSA: 123.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one?

The IUPAC name of (Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one (CID 146435460) is (Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one.

What is the SMILES notation for (Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one?

The canonical SMILES for (Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one is C=C/N=C(\C=C/C)C(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ncc21.

What is the InChIKey of (Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one?

The InChIKey is ZPKCNJJIESAUPE-KXJFNQEXSA-N. The full InChI is InChI=1S/C26H26FN7O3/c1-5-7-20(28-6-2)26(37)22-8-18(27)13-33(22)24(36)14-34-23-12-31-21(17-10-29-16(4)30-11-17)9-19(23)25(32-34)15(3)35/h5-7,9-12,18,22H,2,8,13-14H2,1,3-4H3/b7-5-,28-20+/t18-,22+/m1/s1.

What are the key properties of (Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one?

(Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one has a molecular weight of 503.54 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one is sourced from PubChem (CID 146435460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).