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

C26H19ClFN7O4 — CID 129243119

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

2-[2-[(5R)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]acetic acid (PubChem CID 129243119) has the molecular formula C26H19ClFN7O4 and a molecular weight of 547.93 g/mol. Its IUPAC name is 2-[2-[(5R)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(5R)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]acetic acid
• PubChem CID: 129243119
• Molecular Formula: C26H19ClFN7O4
• Molecular Weight: 547.93 g/mol
• Exact Mass: 547.12
• IUPAC Name: 2-[2-[(5R)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]acetic acid
• SMILES: C[C@@]1(c2nc(CC(=O)O)co2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
• InChI: InChI=1S/C26H19ClFN7O4/c1-26(25-30-14(11-39-25)9-18(36)37)19-21(29)31-23(32-22(19)33-24(26)38)20-15-7-6-13(27)8-17(15)35(34-20)10-12-4-2-3-5-16(12)28/h2-8,11H,9-10H2,1H3,(H,36,37)(H3,29,31,32,33,38)/t26-/m0/s1
• InChIKey: BXEOYRCMRYDRAL-SANMLTNESA-N
• XLogP: 3.79
• TPSA: 162.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.93
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(5R)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]acetic acid (CID 129243119) is 2-[2-[(5R)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]acetic acid.

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

The canonical SMILES for 2-[2-[(5R)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]acetic acid is C[C@@]1(c2nc(CC(=O)O)co2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21.

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

The InChIKey is BXEOYRCMRYDRAL-SANMLTNESA-N. The full InChI is InChI=1S/C26H19ClFN7O4/c1-26(25-30-14(11-39-25)9-18(36)37)19-21(29)31-23(32-22(19)33-24(26)38)20-15-7-6-13(27)8-17(15)35(34-20)10-12-4-2-3-5-16(12)28/h2-8,11H,9-10H2,1H3,(H,36,37)(H3,29,31,32,33,38)/t26-/m0/s1.

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

2-[2-[(5R)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]acetic acid has a molecular weight of 547.93 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5R)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 129243119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).