BIOSYGZOWGAWPJ-UHFFFAOYSA-N

C₄₅H₄₁F₃N₁₀O₄ — CID 157360493

About BIOSYGZOWGAWPJ-UHFFFAOYSA-N

BIOSYGZOWGAWPJ-UHFFFAOYSA-N (PubChem CID 157360493) has the molecular formula C₄₅H₄₁F₃N₁₀O₄ and a molecular weight of 842.88 g/mol. Its IUPAC name is 5-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methylpyridine-3-carboxamide;5-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: BIOSYGZOWGAWPJ-UHFFFAOYSA-N
• PubChem CID: 157360493
• Molecular Formula: C₄₅H₄₁F₃N₁₀O₄
• Molecular Weight: 842.88 g/mol
• Exact Mass: 842.33
• IUPAC Name: 5-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methylpyridine-3-carboxamide;5-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: CNC(=O)c1cncc(N2C(=O)C(C)(C)c3ccc(-c4cnc(C)nc4)cc32)c1.Cc1ncc(-c2ccc3c(c2)N(c2cncc(C(=O)NCC(F)(F)F)c2)C(=O)C3(C)C)cn1
• InChI: InChI=1S/C23H20F3N5O2.C22H21N5O2/c1-13-28-9-16(10-29-13)14-4-5-18-19(7-14)31(21(33)22(18,2)3)17-6-15(8-27-11-17)20(32)30-12-23(24,25)26;1-13-25-10-16(11-26-13)14-5-6-18-19(8-14)27(21(29)22(18,2)3)17-7-15(9-24-12-17)20(28)23-4/h4-11H,12H2,1-3H3,(H,30,32);5-12H,1-4H3,(H,23,28)
• InChIKey: BIOSYGZOWGAWPJ-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 176.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.88
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of BIOSYGZOWGAWPJ-UHFFFAOYSA-N?

The IUPAC name of BIOSYGZOWGAWPJ-UHFFFAOYSA-N (CID 157360493) is 5-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methylpyridine-3-carboxamide;5-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

What is the SMILES notation for BIOSYGZOWGAWPJ-UHFFFAOYSA-N?

The canonical SMILES for BIOSYGZOWGAWPJ-UHFFFAOYSA-N is CNC(=O)c1cncc(N2C(=O)C(C)(C)c3ccc(-c4cnc(C)nc4)cc32)c1.Cc1ncc(-c2ccc3c(c2)N(c2cncc(C(=O)NCC(F)(F)F)c2)C(=O)C3(C)C)cn1.

What is the InChIKey of BIOSYGZOWGAWPJ-UHFFFAOYSA-N?

The InChIKey is BIOSYGZOWGAWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2.C22H21N5O2/c1-13-28-9-16(10-29-13)14-4-5-18-19(7-14)31(21(33)22(18,2)3)17-6-15(8-27-11-17)20(32)30-12-23(24,25)26;1-13-25-10-16(11-26-13)14-5-6-18-19(8-14)27(21(29)22(18,2)3)17-7-15(9-24-12-17)20(28)23-4/h4-11H,12H2,1-3H3,(H,30,32);5-12H,1-4H3,(H,23,28).

What are the key properties of BIOSYGZOWGAWPJ-UHFFFAOYSA-N?

BIOSYGZOWGAWPJ-UHFFFAOYSA-N has a molecular weight of 842.88 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for BIOSYGZOWGAWPJ-UHFFFAOYSA-N is sourced from PubChem (CID 157360493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157360493 — identifiers, structure, computed properties (public domain)

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