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

C29H24FN7O3 — CID 129243336

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

3-[4-[(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 129243336) has the molecular formula C29H24FN7O3 and a molecular weight of 537.56 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
• PubChem CID: 129243336
• Molecular Formula: C29H24FN7O3
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.19
• IUPAC Name: 3-[4-[(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
• SMILES: C[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ccccc34)nc(N)c21
• InChI: InChI=1S/C29H24FN7O3/c1-29(17-11-8-16(9-12-17)10-13-22(38)39)23-25(31)33-27(34-26(23)35-28(29)40)24-18-5-2-3-7-21(18)37(36-24)15-20-19(30)6-4-14-32-20/h2-9,11-12,14H,10,13,15H2,1H3,(H,38,39)(H3,31,33,34,35,40)/t29-/m0/s1
• InChIKey: GRUXXHOGKHKZND-LJAQVGFWSA-N
• XLogP: 3.93
• TPSA: 148.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (CID 129243336) is 3-[4-[(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)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-[4-[(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is C[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ccccc34)nc(N)c21.

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

The InChIKey is GRUXXHOGKHKZND-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H24FN7O3/c1-29(17-11-8-16(9-12-17)10-13-22(38)39)23-25(31)33-27(34-26(23)35-28(29)40)24-18-5-2-3-7-21(18)37(36-24)15-20-19(30)6-4-14-32-20/h2-9,11-12,14H,10,13,15H2,1H3,(H,38,39)(H3,31,33,34,35,40)/t29-/m0/s1.

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

3-[4-[(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 537.56 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 129243336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).