3-[2-[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]-1,3-thiazol-4-yl]benzoic acid

C28H19ClF5N7O3S — CID 129242514

IUPAC3-[2-[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]-1,3-thiazol-4-yl]benzoic acid
SMILESCC1(c2nc(-c3cccc(C(=O)O)c3)cs2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C28H19ClF5N7O3S/c1-26(25-36-16(11-45-25)12-3-2-4-13(9-12)23(42)43)18-20(35)37-22(38-21(18)39-24(26)44)19-15-6-5-14(29)10-17(15)41(40-19)8-7-27(30,31)28(32,33)34/h2-6,9-11H,7-8H2,1H3,(H,42,43)(H3,35,37,38,39,44)
InChIKeyBNQJOQVUZZKJSX-UHFFFAOYSA-N
MW664.02 g/mol
LogP6.40
Rot. Bonds7

About 3-[2-[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]-1,3-thiazol-4-yl]benzoic acid

3-[2-[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]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 129242514) has the molecular formula C28H19ClF5N7O3S and a molecular weight of 664.02 g/mol. Its IUPAC name is 3-[2-[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]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[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]-1,3-thiazol-4-yl]benzoic acid
PubChem CID129242514
Molecular FormulaC28H19ClF5N7O3S
Molecular Weight664.02 g/mol
Exact Mass663.09
IUPAC Name3-[2-[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]-1,3-thiazol-4-yl]benzoic acid
SMILESCC1(c2nc(-c3cccc(C(=O)O)c3)cs2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C28H19ClF5N7O3S/c1-26(25-36-16(11-45-25)12-3-2-4-13(9-12)23(42)43)18-20(35)37-22(38-21(18)39-24(26)44)19-15-6-5-14(29)10-17(15)41(40-19)8-7-27(30,31)28(32,33)34/h2-6,9-11H,7-8H2,1H3,(H,42,43)(H3,35,37,38,39,44)
InChIKeyBNQJOQVUZZKJSX-UHFFFAOYSA-N
XLogP6.40
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.02
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[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]-1,3-thiazol-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[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]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-[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]-1,3-thiazol-4-yl]benzoic acid (CID 129242514) is 3-[2-[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]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-[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]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-[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]-1,3-thiazol-4-yl]benzoic acid is CC1(c2nc(-c3cccc(C(=O)O)c3)cs2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 3-[2-[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]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is BNQJOQVUZZKJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF5N7O3S/c1-26(25-36-16(11-45-25)12-3-2-4-13(9-12)23(42)43)18-20(35)37-22(38-21(18)39-24(26)44)19-15-6-5-14(29)10-17(15)41(40-19)8-7-27(30,31)28(32,33)34/h2-6,9-11H,7-8H2,1H3,(H,42,43)(H3,35,37,38,39,44).
What are the key properties of 3-[2-[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]-1,3-thiazol-4-yl]benzoic acid?
3-[2-[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]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 664.02 g/mol, XLogP of 6.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[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]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 129242514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).