3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid

C28H20F2N6O3 — CID 129243145

About 3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid

3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid (PubChem CID 129243145) has the molecular formula C28H20F2N6O3 and a molecular weight of 526.50 g/mol. Its IUPAC name is 3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
• PubChem CID: 129243145
• Molecular Formula: C28H20F2N6O3
• Molecular Weight: 526.50 g/mol
• Exact Mass: 526.16
• IUPAC Name: 3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
• SMILES: CC1(c2cccc(C(=O)O)c2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(F)ccc34)nc(N)c21
• InChI: InChI=1S/C28H20F2N6O3/c1-28(16-7-4-6-14(11-16)26(37)38)21-23(31)32-25(33-24(21)34-27(28)39)22-18-10-9-17(29)12-20(18)36(35-22)13-15-5-2-3-8-19(15)30/h2-12H,13H2,1H3,(H,37,38)(H3,31,32,33,34,39)
• InChIKey: OTWJQFICPNLNBF-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 136.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.50
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?

The IUPAC name of 3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid (CID 129243145) is 3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid.

What is the SMILES notation for 3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?

The canonical SMILES for 3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid is CC1(c2cccc(C(=O)O)c2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(F)ccc34)nc(N)c21.

What is the InChIKey of 3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?

The InChIKey is OTWJQFICPNLNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O3/c1-28(16-7-4-6-14(11-16)26(37)38)21-23(31)32-25(33-24(21)34-27(28)39)22-18-10-9-17(29)12-20(18)36(35-22)13-15-5-2-3-8-19(15)30/h2-12H,13H2,1H3,(H,37,38)(H3,31,32,33,34,39).

What are the key properties of 3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?

3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid has a molecular weight of 526.50 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-2-[6-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 129243145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).