3-[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]benzoic acid

C25H18ClF5N6O3 — CID 129242638

IUPAC3-[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]benzoic acid
SMILESCC1(c2cccc(C(=O)O)c2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C25H18ClF5N6O3/c1-23(12-4-2-3-11(9-12)21(38)39)16-18(32)33-20(34-19(16)35-22(23)40)17-14-6-5-13(26)10-15(14)37(36-17)8-7-24(27,28)25(29,30)31/h2-6,9-10H,7-8H2,1H3,(H,38,39)(H3,32,33,34,35,40)
InChIKeyQXIZOTWBVXQCNF-UHFFFAOYSA-N
MW580.90 g/mol
LogP5.27
Rot. Bonds6

About 3-[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]benzoic acid

3-[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]benzoic acid (PubChem CID 129242638) has the molecular formula C25H18ClF5N6O3 and a molecular weight of 580.90 g/mol. Its IUPAC name is 3-[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]benzoic acid.

Molecular Properties

Compound Name3-[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]benzoic acid
PubChem CID129242638
Molecular FormulaC25H18ClF5N6O3
Molecular Weight580.90 g/mol
Exact Mass580.10
IUPAC Name3-[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]benzoic acid
SMILESCC1(c2cccc(C(=O)O)c2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C25H18ClF5N6O3/c1-23(12-4-2-3-11(9-12)21(38)39)16-18(32)33-20(34-19(16)35-22(23)40)17-14-6-5-13(26)10-15(14)37(36-17)8-7-24(27,28)25(29,30)31/h2-6,9-10H,7-8H2,1H3,(H,38,39)(H3,32,33,34,35,40)
InChIKeyQXIZOTWBVXQCNF-UHFFFAOYSA-N
XLogP5.27
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.90
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[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]benzoic acid?
The IUPAC name of 3-[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]benzoic acid (CID 129242638) is 3-[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]benzoic acid.
What is the SMILES notation for 3-[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]benzoic acid?
The canonical SMILES for 3-[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]benzoic acid is CC1(c2cccc(C(=O)O)c2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 3-[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]benzoic acid?
The InChIKey is QXIZOTWBVXQCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF5N6O3/c1-23(12-4-2-3-11(9-12)21(38)39)16-18(32)33-20(34-19(16)35-22(23)40)17-14-6-5-13(26)10-15(14)37(36-17)8-7-24(27,28)25(29,30)31/h2-6,9-10H,7-8H2,1H3,(H,38,39)(H3,32,33,34,35,40).
What are the key properties of 3-[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]benzoic acid?
3-[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]benzoic acid has a molecular weight of 580.90 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]benzoic acid is sourced from PubChem (CID 129242638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).