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

C31H27ClFN7O3 — CID 129242807

IUPAC3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)nc1)C(=O)O
InChIInChI=1S/C31H27ClFN7O3/c1-30(2,29(42)43)13-16-8-11-22(35-14-16)31(3)23-25(34)36-27(37-26(23)38-28(31)41)24-19-10-9-18(32)12-21(19)40(39-24)15-17-6-4-5-7-20(17)33/h4-12,14H,13,15H2,1-3H3,(H,42,43)(H3,34,36,37,38,41)
InChIKeyGVSRUFIDZBAMGG-UHFFFAOYSA-N
MW600.05 g/mol
LogP5.22
Rot. Bonds7

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

3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]-2,2-dimethylpropanoic acid (PubChem CID 129242807) has the molecular formula C31H27ClFN7O3 and a molecular weight of 600.05 g/mol. Its IUPAC name is 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]-2,2-dimethylpropanoic acid
PubChem CID129242807
Molecular FormulaC31H27ClFN7O3
Molecular Weight600.05 g/mol
Exact Mass599.18
IUPAC Name3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)nc1)C(=O)O
InChIInChI=1S/C31H27ClFN7O3/c1-30(2,29(42)43)13-16-8-11-22(35-14-16)31(3)23-25(34)36-27(37-26(23)38-28(31)41)24-19-10-9-18(32)12-21(19)40(39-24)15-17-6-4-5-7-20(17)33/h4-12,14H,13,15H2,1-3H3,(H,42,43)(H3,34,36,37,38,41)
InChIKeyGVSRUFIDZBAMGG-UHFFFAOYSA-N
XLogP5.22
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.05
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]-2,2-dimethylpropanoic acid (CID 129242807) is 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)nc1)C(=O)O.
What is the InChIKey of 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]-2,2-dimethylpropanoic acid?
The InChIKey is GVSRUFIDZBAMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN7O3/c1-30(2,29(42)43)13-16-8-11-22(35-14-16)31(3)23-25(34)36-27(37-26(23)38-28(31)41)24-19-10-9-18(32)12-21(19)40(39-24)15-17-6-4-5-7-20(17)33/h4-12,14H,13,15H2,1-3H3,(H,42,43)(H3,34,36,37,38,41).
What are the key properties of 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]-2,2-dimethylpropanoic acid?
3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]-2,2-dimethylpropanoic acid has a molecular weight of 600.05 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129242807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).