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

C24H17ClF6N6O — CID 54675244

IUPAC4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2cccc(F)c2)C(=O)Nc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc43)nc(N)c21
InChIInChI=1S/C24H17ClF6N6O/c1-22(11-3-2-4-13(26)9-11)17-18(32)33-21(35-19(17)34-20(22)38)37-16-6-5-12(25)10-14(16)15(36-37)7-8-23(27,28)24(29,30)31/h2-6,9-10H,7-8H2,1H3,(H3,32,33,34,35,38)
InChIKeyCXAYWEVNJOJVLE-UHFFFAOYSA-N
MW554.88 g/mol
LogP5.58
Rot. Bonds5

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

4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 54675244) has the molecular formula C24H17ClF6N6O and a molecular weight of 554.88 g/mol. Its IUPAC name is 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID54675244
Molecular FormulaC24H17ClF6N6O
Molecular Weight554.88 g/mol
Exact Mass554.11
IUPAC Name4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2cccc(F)c2)C(=O)Nc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc43)nc(N)c21
InChIInChI=1S/C24H17ClF6N6O/c1-22(11-3-2-4-13(26)9-11)17-18(32)33-21(35-19(17)34-20(22)38)37-16-6-5-12(25)10-14(16)15(36-37)7-8-23(27,28)24(29,30)31/h2-6,9-10H,7-8H2,1H3,(H3,32,33,34,35,38)
InChIKeyCXAYWEVNJOJVLE-UHFFFAOYSA-N
XLogP5.58
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.88
LogP ≤ 55.58
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-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 54675244) is 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2cccc(F)c2)C(=O)Nc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc43)nc(N)c21.
What is the InChIKey of 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is CXAYWEVNJOJVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF6N6O/c1-22(11-3-2-4-13(26)9-11)17-18(32)33-21(35-19(17)34-20(22)38)37-16-6-5-12(25)10-14(16)15(36-37)7-8-23(27,28)24(29,30)31/h2-6,9-10H,7-8H2,1H3,(H3,32,33,34,35,38).
What are the key properties of 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 554.88 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 54675244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).