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

C30H27F2N7O3S — CID 129242844

IUPAC4-[2-[4-amino-2-[6-fluoro-1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1csc(C2(C)C(=O)Nc3nc(-c4nn(Cc5cccc(F)c5)c5cc(F)ccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C30H27F2N7O3S/c1-29(2,28(41)42)10-9-18-14-43-27(34-18)30(3)21-23(33)35-25(36-24(21)37-26(30)40)22-19-8-7-17(32)12-20(19)39(38-22)13-15-5-4-6-16(31)11-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,41,42)(H3,33,35,36,37,40)
InChIKeyYWLRHFGLAYORMU-UHFFFAOYSA-N
MW603.66 g/mol
LogP5.16
Rot. Bonds8

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

4-[2-[4-amino-2-[6-fluoro-1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylbutanoic acid (PubChem CID 129242844) has the molecular formula C30H27F2N7O3S and a molecular weight of 603.66 g/mol. Its IUPAC name is 4-[2-[4-amino-2-[6-fluoro-1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[2-[4-amino-2-[6-fluoro-1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylbutanoic acid
PubChem CID129242844
Molecular FormulaC30H27F2N7O3S
Molecular Weight603.66 g/mol
Exact Mass603.19
IUPAC Name4-[2-[4-amino-2-[6-fluoro-1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1csc(C2(C)C(=O)Nc3nc(-c4nn(Cc5cccc(F)c5)c5cc(F)ccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C30H27F2N7O3S/c1-29(2,28(41)42)10-9-18-14-43-27(34-18)30(3)21-23(33)35-25(36-24(21)37-26(30)40)22-19-8-7-17(32)12-20(19)39(38-22)13-15-5-4-6-16(31)11-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,41,42)(H3,33,35,36,37,40)
InChIKeyYWLRHFGLAYORMU-UHFFFAOYSA-N
XLogP5.16
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-amino-2-[6-fluoro-1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[2-[4-amino-2-[6-fluoro-1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylbutanoic acid (CID 129242844) is 4-[2-[4-amino-2-[6-fluoro-1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[2-[4-amino-2-[6-fluoro-1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[2-[4-amino-2-[6-fluoro-1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylbutanoic acid is CC(C)(CCc1csc(C2(C)C(=O)Nc3nc(-c4nn(Cc5cccc(F)c5)c5cc(F)ccc45)nc(N)c32)n1)C(=O)O.
What is the InChIKey of 4-[2-[4-amino-2-[6-fluoro-1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylbutanoic acid?
The InChIKey is YWLRHFGLAYORMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N7O3S/c1-29(2,28(41)42)10-9-18-14-43-27(34-18)30(3)21-23(33)35-25(36-24(21)37-26(30)40)22-19-8-7-17(32)12-20(19)39(38-22)13-15-5-4-6-16(31)11-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,41,42)(H3,33,35,36,37,40).
What are the key properties of 4-[2-[4-amino-2-[6-fluoro-1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylbutanoic acid?
4-[2-[4-amino-2-[6-fluoro-1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylbutanoic acid has a molecular weight of 603.66 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-amino-2-[6-fluoro-1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 129242844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).