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

C26H21ClF5N7O3 — CID 129243034

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

3-[6-[(5R)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid (PubChem CID 129243034) has the molecular formula C26H21ClF5N7O3 and a molecular weight of 609.94 g/mol. Its IUPAC name is 3-[6-[(5R)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[(5R)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid
• PubChem CID: 129243034
• Molecular Formula: C26H21ClF5N7O3
• Molecular Weight: 609.94 g/mol
• Exact Mass: 609.13
• IUPAC Name: 3-[6-[(5R)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid
• SMILES: C[C@@]1(c2ccc(CCC(=O)O)cn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
• InChI: InChI=1S/C26H21ClF5N7O3/c1-24(16-6-2-12(11-34-16)3-7-17(40)41)18-20(33)35-22(36-21(18)37-23(24)42)19-14-5-4-13(27)10-15(14)39(38-19)9-8-25(28,29)26(30,31)32/h2,4-6,10-11H,3,7-9H2,1H3,(H,40,41)(H3,33,35,36,37,42)/t24-/m0/s1
• InChIKey: SCKTYCCMAMRBQL-DEOSSOPVSA-N
• XLogP: 4.99
• TPSA: 148.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.94
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-[(5R)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid (CID 129243034) is 3-[6-[(5R)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid.

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

The canonical SMILES for 3-[6-[(5R)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid is C[C@@]1(c2ccc(CCC(=O)O)cn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21.

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

The InChIKey is SCKTYCCMAMRBQL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21ClF5N7O3/c1-24(16-6-2-12(11-34-16)3-7-17(40)41)18-20(33)35-22(36-21(18)37-23(24)42)19-14-5-4-13(27)10-15(14)39(38-19)9-8-25(28,29)26(30,31)32/h2,4-6,10-11H,3,7-9H2,1H3,(H,40,41)(H3,33,35,36,37,42)/t24-/m0/s1.

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

3-[6-[(5R)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid has a molecular weight of 609.94 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(5R)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 129243034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).