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

C27H24ClF3N6O3 — CID 129242705

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

3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 129242705) has the molecular formula C27H24ClF3N6O3 and a molecular weight of 572.98 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)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-[6-chloro-1-(4,4,4-trifluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
• PubChem CID: 129242705
• Molecular Formula: C27H24ClF3N6O3
• Molecular Weight: 572.98 g/mol
• Exact Mass: 572.16
• IUPAC Name: 3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)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(CCCC(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
• InChI: InChI=1S/C27H24ClF3N6O3/c1-26(15-6-3-14(4-7-15)5-10-19(38)39)20-22(32)33-24(34-23(20)35-25(26)40)21-17-9-8-16(28)13-18(17)37(36-21)12-2-11-27(29,30)31/h3-4,6-9,13H,2,5,10-12H2,1H3,(H,38,39)(H3,32,33,34,35,40)/t26-/m0/s1
• InChIKey: NWXTXWRMXBTVBX-SANMLTNESA-N
• XLogP: 5.35
• TPSA: 136.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.98
LogP ≤ 5	5.35
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-(4,4,4-trifluorobutyl)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-[6-chloro-1-(4,4,4-trifluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (CID 129242705) is 3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)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-[6-chloro-1-(4,4,4-trifluorobutyl)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-[6-chloro-1-(4,4,4-trifluorobutyl)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(CCCC(F)(F)F)c4cc(Cl)ccc34)nc(N)c21.

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

The InChIKey is NWXTXWRMXBTVBX-SANMLTNESA-N. The full InChI is InChI=1S/C27H24ClF3N6O3/c1-26(15-6-3-14(4-7-15)5-10-19(38)39)20-22(32)33-24(34-23(20)35-25(26)40)21-17-9-8-16(28)13-18(17)37(36-21)12-2-11-27(29,30)31/h3-4,6-9,13H,2,5,10-12H2,1H3,(H,38,39)(H3,32,33,34,35,40)/t26-/m0/s1.

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

3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 572.98 g/mol, XLogP of 5.35, 8 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-(4,4,4-trifluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 129242705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).