3-[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]phenyl]-2,2-dimethylpropanoic acid

C29H26ClF5N6O3 — CID 129242640

IUPAC3-[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]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)c1)C(=O)O
InChIInChI=1S/C29H26ClF5N6O3/c1-26(2,25(43)44)13-14-5-4-6-15(11-14)27(3)19-21(36)37-23(38-22(19)39-24(27)42)20-17-8-7-16(30)12-18(17)41(40-20)10-9-28(31,32)29(33,34)35/h4-8,11-12H,9-10,13H2,1-3H3,(H,43,44)(H3,36,37,38,39,42)
InChIKeyHJYLLBMLLLHWRK-UHFFFAOYSA-N
MW637.01 g/mol
LogP6.23
Rot. Bonds8

About 3-[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]phenyl]-2,2-dimethylpropanoic acid

3-[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]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 129242640) has the molecular formula C29H26ClF5N6O3 and a molecular weight of 637.01 g/mol. Its IUPAC name is 3-[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]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[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]phenyl]-2,2-dimethylpropanoic acid
PubChem CID129242640
Molecular FormulaC29H26ClF5N6O3
Molecular Weight637.01 g/mol
Exact Mass636.17
IUPAC Name3-[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]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)c1)C(=O)O
InChIInChI=1S/C29H26ClF5N6O3/c1-26(2,25(43)44)13-14-5-4-6-15(11-14)27(3)19-21(36)37-23(38-22(19)39-24(27)42)20-17-8-7-16(30)12-18(17)41(40-20)10-9-28(31,32)29(33,34)35/h4-8,11-12H,9-10,13H2,1-3H3,(H,43,44)(H3,36,37,38,39,42)
InChIKeyHJYLLBMLLLHWRK-UHFFFAOYSA-N
XLogP6.23
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.01
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[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]phenyl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[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]phenyl]-2,2-dimethylpropanoic acid (CID 129242640) is 3-[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]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[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]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[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]phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1cccc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)c1)C(=O)O.
What is the InChIKey of 3-[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]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is HJYLLBMLLLHWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF5N6O3/c1-26(2,25(43)44)13-14-5-4-6-15(11-14)27(3)19-21(36)37-23(38-22(19)39-24(27)42)20-17-8-7-16(30)12-18(17)41(40-20)10-9-28(31,32)29(33,34)35/h4-8,11-12H,9-10,13H2,1-3H3,(H,43,44)(H3,36,37,38,39,42).
What are the key properties of 3-[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]phenyl]-2,2-dimethylpropanoic acid?
3-[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]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 637.01 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129242640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).