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

C24H17F7N6O — CID 89438465

IUPAC4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-(2-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccccc2F)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(F)ccc34)nc(N)c21
InChIInChI=1S/C24H17F7N6O/c1-22(13-4-2-3-5-14(13)26)16-18(32)33-20(34-19(16)35-21(22)38)17-12-7-6-11(25)10-15(12)37(36-17)9-8-23(27,28)24(29,30)31/h2-7,10H,8-9H2,1H3,(H3,32,33,34,35,38)
InChIKeyUWCBMMWYJJQBDP-UHFFFAOYSA-N
MW538.43 g/mol
LogP5.20
Rot. Bonds5

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

4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-(2-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 89438465) has the molecular formula C24H17F7N6O and a molecular weight of 538.43 g/mol. Its IUPAC name is 4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-(2-fluorophenyl)-5-methyl-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-(2-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID89438465
Molecular FormulaC24H17F7N6O
Molecular Weight538.43 g/mol
Exact Mass538.14
IUPAC Name4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-(2-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccccc2F)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(F)ccc34)nc(N)c21
InChIInChI=1S/C24H17F7N6O/c1-22(13-4-2-3-5-14(13)26)16-18(32)33-20(34-19(16)35-21(22)38)17-12-7-6-11(25)10-15(12)37(36-17)9-8-23(27,28)24(29,30)31/h2-7,10H,8-9H2,1H3,(H3,32,33,34,35,38)
InChIKeyUWCBMMWYJJQBDP-UHFFFAOYSA-N
XLogP5.20
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.43
LogP ≤ 55.20
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-(2-fluorophenyl)-5-methyl-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-(2-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 89438465) is 4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-(2-fluorophenyl)-5-methyl-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-(2-fluorophenyl)-5-methyl-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-(2-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccccc2F)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-(2-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is UWCBMMWYJJQBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F7N6O/c1-22(13-4-2-3-5-14(13)26)16-18(32)33-20(34-19(16)35-21(22)38)17-12-7-6-11(25)10-15(12)37(36-17)9-8-23(27,28)24(29,30)31/h2-7,10H,8-9H2,1H3,(H3,32,33,34,35,38).
What are the key properties of 4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-(2-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[6-fluoro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-(2-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 538.43 g/mol, XLogP of 5.20, 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-(2-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 89438465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).