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]-2,2-dimethylpropanoic acid

C28H28F3N7O3 — CID 129242942

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]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(C2(C)C(=O)Nc3nc(-c4nn(CCCC(F)(F)F)c5ncccc45)nc(N)c32)cc1)C(=O)O
InChIInChI=1S/C28H28F3N7O3/c1-26(2,25(40)41)14-15-7-9-16(10-8-15)27(3)18-20(32)34-22(35-21(18)36-24(27)39)19-17-6-4-12-33-23(17)38(37-19)13-5-11-28(29,30)31/h4,6-10,12H,5,11,13-14H2,1-3H3,(H,40,41)(H3,32,34,35,36,39)
InChIKeyDMODNBBTVTVLLH-UHFFFAOYSA-N
MW567.57 g/mol
LogP4.72
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]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic acid (PubChem CID 129242942) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 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]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic acid
PubChem CID129242942
Molecular FormulaC28H28F3N7O3
Molecular Weight567.57 g/mol
Exact Mass567.22
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]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(C2(C)C(=O)Nc3nc(-c4nn(CCCC(F)(F)F)c5ncccc45)nc(N)c32)cc1)C(=O)O
InChIInChI=1S/C28H28F3N7O3/c1-26(2,25(40)41)14-15-7-9-16(10-8-15)27(3)18-20(32)34-22(35-21(18)36-24(27)39)19-17-6-4-12-33-23(17)38(37-19)13-5-11-28(29,30)31/h4,6-10,12H,5,11,13-14H2,1-3H3,(H,40,41)(H3,32,34,35,36,39)
InChIKeyDMODNBBTVTVLLH-UHFFFAOYSA-N
XLogP4.72
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.72
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]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic acid (CID 129242942) 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]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic acid is CC(C)(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]-2,2-dimethylpropanoic acid?
The InChIKey is DMODNBBTVTVLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c1-26(2,25(40)41)14-15-7-9-16(10-8-15)27(3)18-20(32)34-22(35-21(18)36-24(27)39)19-17-6-4-12-33-23(17)38(37-19)13-5-11-28(29,30)31/h4,6-10,12H,5,11,13-14H2,1-3H3,(H,40,41)(H3,32,34,35,36,39).
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]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic acid has a molecular weight of 567.57 g/mol, XLogP of 4.72, 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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129242942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).