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

C19H16F6N6O — CID 46221711

IUPAC4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4cc(F)ccc43)nc(N)c21
InChIInChI=1S/C19H16F6N6O/c1-17(2)12-13(26)27-16(29-14(12)28-15(17)32)31-11-4-3-8(20)7-9(11)10(30-31)5-6-18(21,22)19(23,24)25/h3-4,7H,5-6H2,1-2H3,(H3,26,27,28,29,32)
InChIKeyIPIVNHNRKIZAIM-UHFFFAOYSA-N
MW458.37 g/mol
LogP3.90
Rot. Bonds4

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

4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 46221711) has the molecular formula C19H16F6N6O and a molecular weight of 458.37 g/mol. Its IUPAC name is 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID46221711
Molecular FormulaC19H16F6N6O
Molecular Weight458.37 g/mol
Exact Mass458.13
IUPAC Name4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4cc(F)ccc43)nc(N)c21
InChIInChI=1S/C19H16F6N6O/c1-17(2)12-13(26)27-16(29-14(12)28-15(17)32)31-11-4-3-8(20)7-9(11)10(30-31)5-6-18(21,22)19(23,24)25/h3-4,7H,5-6H2,1-2H3,(H3,26,27,28,29,32)
InChIKeyIPIVNHNRKIZAIM-UHFFFAOYSA-N
XLogP3.90
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 53.90
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-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 46221711) is 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4cc(F)ccc43)nc(N)c21.
What is the InChIKey of 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is IPIVNHNRKIZAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N6O/c1-17(2)12-13(26)27-16(29-14(12)28-15(17)32)31-11-4-3-8(20)7-9(11)10(30-31)5-6-18(21,22)19(23,24)25/h3-4,7H,5-6H2,1-2H3,(H3,26,27,28,29,32).
What are the key properties of 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 458.37 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 46221711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).