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

C29H26ClFN8O3 — CID 129242773

IUPAC3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1cc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)cn1)C(=O)O
InChIInChI=1S/C29H26ClFN8O3/c1-28(2,27(41)42)14-38-13-16(11-33-38)29(3)21-23(32)34-25(35-24(21)36-26(29)40)22-18-9-8-17(30)10-20(18)39(37-22)12-15-6-4-5-7-19(15)31/h4-11,13H,12,14H2,1-3H3,(H,41,42)(H3,32,34,35,36,40)
InChIKeyDADPJYZXJIBPHE-UHFFFAOYSA-N
MW589.03 g/mol
LogP4.48
Rot. Bonds7

About 3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)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-chloro-1-[(2-fluorophenyl)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 129242773) has the molecular formula C29H26ClFN8O3 and a molecular weight of 589.03 g/mol. Its IUPAC name is 3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)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-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID129242773
Molecular FormulaC29H26ClFN8O3
Molecular Weight589.03 g/mol
Exact Mass588.18
IUPAC Name3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1cc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)cn1)C(=O)O
InChIInChI=1S/C29H26ClFN8O3/c1-28(2,27(41)42)14-38-13-16(11-33-38)29(3)21-23(32)34-25(35-24(21)36-26(29)40)22-18-9-8-17(30)10-20(18)39(37-22)12-15-6-4-5-7-19(15)31/h4-11,13H,12,14H2,1-3H3,(H,41,42)(H3,32,34,35,36,40)
InChIKeyDADPJYZXJIBPHE-UHFFFAOYSA-N
XLogP4.48
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.03
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)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-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid (CID 129242773) is 3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)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-chloro-1-[(2-fluorophenyl)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-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid is CC(C)(Cn1cc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)cn1)C(=O)O.
What is the InChIKey of 3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)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 DADPJYZXJIBPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN8O3/c1-28(2,27(41)42)14-38-13-16(11-33-38)29(3)21-23(32)34-25(35-24(21)36-26(29)40)22-18-9-8-17(30)10-20(18)39(37-22)12-15-6-4-5-7-19(15)31/h4-11,13H,12,14H2,1-3H3,(H,41,42)(H3,32,34,35,36,40).
What are the key properties of 3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)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-chloro-1-[(2-fluorophenyl)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 589.03 g/mol, XLogP of 4.48, 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-chloro-1-[(2-fluorophenyl)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 129242773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).