3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid

C30H28F2N8O3 — CID 129242612

IUPAC3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCc1cccc(Cn2nc(-c3nc(N)c4c(n3)NC(=O)C4(C)c3cnn(CC(C)(C)C(=O)O)c3)c3ccc(F)cc32)c1F
InChIInChI=1S/C30H28F2N8O3/c1-15-6-5-7-16(22(15)32)12-40-20-10-18(31)8-9-19(20)23(38-40)26-35-24(33)21-25(36-26)37-27(41)30(21,4)17-11-34-39(13-17)14-29(2,3)28(42)43/h5-11,13H,12,14H2,1-4H3,(H,42,43)(H3,33,35,36,37,41)
InChIKeyKDVHVCTUOQPUKF-UHFFFAOYSA-N
MW586.60 g/mol
LogP4.28
Rot. Bonds7

About 3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid

3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 129242612) has the molecular formula C30H28F2N8O3 and a molecular weight of 586.60 g/mol. Its IUPAC name is 3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID129242612
Molecular FormulaC30H28F2N8O3
Molecular Weight586.60 g/mol
Exact Mass586.23
IUPAC Name3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCc1cccc(Cn2nc(-c3nc(N)c4c(n3)NC(=O)C4(C)c3cnn(CC(C)(C)C(=O)O)c3)c3ccc(F)cc32)c1F
InChIInChI=1S/C30H28F2N8O3/c1-15-6-5-7-16(22(15)32)12-40-20-10-18(31)8-9-19(20)23(38-40)26-35-24(33)21-25(36-26)37-27(41)30(21,4)17-11-34-39(13-17)14-29(2,3)28(42)43/h5-11,13H,12,14H2,1-4H3,(H,42,43)(H3,33,35,36,37,41)
InChIKeyKDVHVCTUOQPUKF-UHFFFAOYSA-N
XLogP4.28
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid (CID 129242612) is 3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid is Cc1cccc(Cn2nc(-c3nc(N)c4c(n3)NC(=O)C4(C)c3cnn(CC(C)(C)C(=O)O)c3)c3ccc(F)cc32)c1F.
What is the InChIKey of 3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is KDVHVCTUOQPUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N8O3/c1-15-6-5-7-16(22(15)32)12-40-20-10-18(31)8-9-19(20)23(38-40)26-35-24(33)21-25(36-26)37-27(41)30(21,4)17-11-34-39(13-17)14-29(2,3)28(42)43/h5-11,13H,12,14H2,1-4H3,(H,42,43)(H3,33,35,36,37,41).
What are the key properties of 3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?
3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 586.60 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-2-[6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129242612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).