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

C31H26ClFN6O3 — CID 129242989

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

3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid (PubChem CID 129242989) has the molecular formula C31H26ClFN6O3 and a molecular weight of 585.04 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid
• PubChem CID: 129242989
• Molecular Formula: C31H26ClFN6O3
• Molecular Weight: 585.04 g/mol
• Exact Mass: 584.17
• IUPAC Name: 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid
• SMILES: CC(Cc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)cc1)C(=O)O
• InChI: InChI=1S/C31H26ClFN6O3/c1-16(29(40)41)13-17-7-9-19(10-8-17)31(2)24-26(34)35-28(36-27(24)37-30(31)42)25-21-12-11-20(32)14-23(21)39(38-25)15-18-5-3-4-6-22(18)33/h3-12,14,16H,13,15H2,1-2H3,(H,40,41)(H3,34,35,36,37,42)/t16?,31-/m0/s1
• InChIKey: GKRMBOIBYICPLY-XEIJMDPGSA-N
• XLogP: 5.44
• TPSA: 136.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.04
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid (CID 129242989) is 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid.

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

The canonical SMILES for 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid is CC(Cc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)cc1)C(=O)O.

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

The InChIKey is GKRMBOIBYICPLY-XEIJMDPGSA-N. The full InChI is InChI=1S/C31H26ClFN6O3/c1-16(29(40)41)13-17-7-9-19(10-8-17)31(2)24-26(34)35-28(36-27(24)37-30(31)42)25-21-12-11-20(32)14-23(21)39(38-25)15-18-5-3-4-6-22(18)33/h3-12,14,16H,13,15H2,1-2H3,(H,40,41)(H3,34,35,36,37,42)/t16?,31-/m0/s1.

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

3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 585.04 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 129242989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).