3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid

C27H26F3N7O3 — CID 129242745

IUPAC3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(C2(C)C(=O)Nc3nc(-c4nn(CCCC(F)(F)F)c5ncccc45)nc(N)c32)cc1)C(=O)O
InChIInChI=1S/C27H26F3N7O3/c1-14(24(38)39)13-15-6-8-16(9-7-15)26(2)18-20(31)33-22(34-21(18)35-25(26)40)19-17-5-3-11-32-23(17)37(36-19)12-4-10-27(28,29)30/h3,5-9,11,14H,4,10,12-13H2,1-2H3,(H,38,39)(H3,31,33,34,35,40)
InChIKeyABCLMSSQTZEKES-UHFFFAOYSA-N
MW553.55 g/mol
LogP4.33
Rot. Bonds8

About 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid

3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid (PubChem CID 129242745) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid
PubChem CID129242745
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC Name3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(C2(C)C(=O)Nc3nc(-c4nn(CCCC(F)(F)F)c5ncccc45)nc(N)c32)cc1)C(=O)O
InChIInChI=1S/C27H26F3N7O3/c1-14(24(38)39)13-15-6-8-16(9-7-15)26(2)18-20(31)33-22(34-21(18)35-25(26)40)19-17-5-3-11-32-23(17)37(36-19)12-4-10-27(28,29)30/h3,5-9,11,14H,4,10,12-13H2,1-2H3,(H,38,39)(H3,31,33,34,35,40)
InChIKeyABCLMSSQTZEKES-UHFFFAOYSA-N
XLogP4.33
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid (CID 129242745) is 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(C2(C)C(=O)Nc3nc(-c4nn(CCCC(F)(F)F)c5ncccc45)nc(N)c32)cc1)C(=O)O.
What is the InChIKey of 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is ABCLMSSQTZEKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-14(24(38)39)13-15-6-8-16(9-7-15)26(2)18-20(31)33-22(34-21(18)35-25(26)40)19-17-5-3-11-32-23(17)37(36-19)12-4-10-27(28,29)30/h3,5-9,11,14H,4,10,12-13H2,1-2H3,(H,38,39)(H3,31,33,34,35,40).
What are the key properties of 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid?
3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 553.55 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 129242745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).