4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C24H18F6N6O — CID 54675396

IUPAC4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccccc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(F)ccc34)nc(N)c21
InChIInChI=1S/C24H18F6N6O/c1-22(12-5-3-2-4-6-12)16-18(31)32-20(33-19(16)34-21(22)37)17-14-8-7-13(25)11-15(14)36(35-17)10-9-23(26,27)24(28,29)30/h2-8,11H,9-10H2,1H3,(H3,31,32,33,34,37)
InChIKeyLSZOQYKHHYEJQF-UHFFFAOYSA-N
MW520.44 g/mol
LogP5.06
Rot. Bonds5

About 4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 54675396) has the molecular formula C24H18F6N6O and a molecular weight of 520.44 g/mol. Its IUPAC name is 4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID54675396
Molecular FormulaC24H18F6N6O
Molecular Weight520.44 g/mol
Exact Mass520.14
IUPAC Name4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccccc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(F)ccc34)nc(N)c21
InChIInChI=1S/C24H18F6N6O/c1-22(12-5-3-2-4-6-12)16-18(31)32-20(33-19(16)34-21(22)37)17-14-8-7-13(25)11-15(14)36(35-17)10-9-23(26,27)24(28,29)30/h2-8,11H,9-10H2,1H3,(H3,31,32,33,34,37)
InChIKeyLSZOQYKHHYEJQF-UHFFFAOYSA-N
XLogP5.06
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 54675396) is 4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccccc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(F)ccc34)nc(N)c21.
What is the InChIKey of 4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LSZOQYKHHYEJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N6O/c1-22(12-5-3-2-4-6-12)16-18(31)32-20(33-19(16)34-21(22)37)17-14-8-7-13(25)11-15(14)36(35-17)10-9-23(26,27)24(28,29)30/h2-8,11H,9-10H2,1H3,(H3,31,32,33,34,37).
What are the key properties of 4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 520.44 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 54675396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).