3-[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]phenyl]propanoic acid

C30H24F2N6O3 — CID 129242709

About 3-[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]phenyl]propanoic acid

3-[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]phenyl]propanoic acid (PubChem CID 129242709) has the molecular formula C30H24F2N6O3 and a molecular weight of 554.56 g/mol. Its IUPAC name is 3-[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]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[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]phenyl]propanoic acid
• PubChem CID: 129242709
• Molecular Formula: C30H24F2N6O3
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.19
• IUPAC Name: 3-[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]phenyl]propanoic acid
• SMILES: CC1(c2cccc(CCC(=O)O)c2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(F)ccc34)nc(N)c21
• InChI: InChI=1S/C30H24F2N6O3/c1-30(18-7-4-5-16(13-18)9-12-23(39)40)24-26(33)34-28(35-27(24)36-29(30)41)25-20-11-10-19(31)14-22(20)38(37-25)15-17-6-2-3-8-21(17)32/h2-8,10-11,13-14H,9,12,15H2,1H3,(H,39,40)(H3,33,34,35,36,41)
• InChIKey: SOVKDCPDFCKWNT-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 136.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[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]phenyl]propanoic acid?

The IUPAC name of 3-[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]phenyl]propanoic acid (CID 129242709) is 3-[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]phenyl]propanoic acid.

What is the SMILES notation for 3-[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]phenyl]propanoic acid?

The canonical SMILES for 3-[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]phenyl]propanoic acid is CC1(c2cccc(CCC(=O)O)c2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(F)ccc34)nc(N)c21.

What is the InChIKey of 3-[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]phenyl]propanoic acid?

The InChIKey is SOVKDCPDFCKWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N6O3/c1-30(18-7-4-5-16(13-18)9-12-23(39)40)24-26(33)34-28(35-27(24)36-29(30)41)25-20-11-10-19(31)14-22(20)38(37-25)15-17-6-2-3-8-21(17)32/h2-8,10-11,13-14H,9,12,15H2,1H3,(H,39,40)(H3,33,34,35,36,41).

What are the key properties of 3-[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]phenyl]propanoic acid?

3-[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]phenyl]propanoic acid has a molecular weight of 554.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]phenyl]propanoic acid is sourced from PubChem (CID 129242709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).