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]triazol-1-yl]-2,2-dimethylpropanoic acid

C28H25ClFN9O3 — CID 129242689

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]triazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1cc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)nn1)C(=O)O
InChIInChI=1S/C28H25ClFN9O3/c1-27(2,26(41)42)13-38-12-19(35-37-38)28(3)20-22(31)32-24(33-23(20)34-25(28)40)21-16-9-8-15(29)10-18(16)39(36-21)11-14-6-4-5-7-17(14)30/h4-10,12H,11,13H2,1-3H3,(H,41,42)(H3,31,32,33,34,40)
InChIKeyKCZJTSGODRZMED-UHFFFAOYSA-N
MW590.02 g/mol
LogP3.88
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]triazol-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]triazol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 129242689) has the molecular formula C28H25ClFN9O3 and a molecular weight of 590.02 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]triazol-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]triazol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID129242689
Molecular FormulaC28H25ClFN9O3
Molecular Weight590.02 g/mol
Exact Mass589.18
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]triazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1cc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)nn1)C(=O)O
InChIInChI=1S/C28H25ClFN9O3/c1-27(2,26(41)42)13-38-12-19(35-37-38)28(3)20-22(31)32-24(33-23(20)34-25(28)40)21-16-9-8-15(29)10-18(16)39(36-21)11-14-6-4-5-7-17(14)30/h4-10,12H,11,13H2,1-3H3,(H,41,42)(H3,31,32,33,34,40)
InChIKeyKCZJTSGODRZMED-UHFFFAOYSA-N
XLogP3.88
TPSA166.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.02
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]triazol-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]triazol-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]triazol-1-yl]-2,2-dimethylpropanoic acid (CID 129242689) 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]triazol-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]triazol-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]triazol-1-yl]-2,2-dimethylpropanoic acid is CC(C)(Cn1cc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)nn1)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]triazol-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is KCZJTSGODRZMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN9O3/c1-27(2,26(41)42)13-38-12-19(35-37-38)28(3)20-22(31)32-24(33-23(20)34-25(28)40)21-16-9-8-15(29)10-18(16)39(36-21)11-14-6-4-5-7-17(14)30/h4-10,12H,11,13H2,1-3H3,(H,41,42)(H3,31,32,33,34,40).
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]triazol-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]triazol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 590.02 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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]triazol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129242689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).