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

C29H23ClF3N7O3S — CID 129242669

IUPAC3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5c(F)ccc(F)c5F)c5cc(Cl)ccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C29H23ClF3N7O3S/c1-28(2,27(42)43)9-13-11-44-26(35-13)29(3)19-22(34)36-24(37-23(19)38-25(29)41)21-14-5-4-12(30)8-18(14)40(39-21)10-15-16(31)6-7-17(32)20(15)33/h4-8,11H,9-10H2,1-3H3,(H,42,43)(H3,34,36,37,38,41)/t29-/m0/s1
InChIKeyYIBOFMZPYHMORQ-LJAQVGFWSA-N
MW642.06 g/mol
LogP5.56
Rot. Bonds7

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

3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 129242669) has the molecular formula C29H23ClF3N7O3S and a molecular weight of 642.06 g/mol. Its IUPAC name is 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
PubChem CID129242669
Molecular FormulaC29H23ClF3N7O3S
Molecular Weight642.06 g/mol
Exact Mass641.12
IUPAC Name3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5c(F)ccc(F)c5F)c5cc(Cl)ccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C29H23ClF3N7O3S/c1-28(2,27(42)43)9-13-11-44-26(35-13)29(3)19-22(34)36-24(37-23(19)38-25(29)41)21-14-5-4-12(30)8-18(14)40(39-21)10-15-16(31)6-7-17(32)20(15)33/h4-8,11H,9-10H2,1-3H3,(H,42,43)(H3,34,36,37,38,41)/t29-/m0/s1
InChIKeyYIBOFMZPYHMORQ-LJAQVGFWSA-N
XLogP5.56
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.06
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (CID 129242669) is 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5c(F)ccc(F)c5F)c5cc(Cl)ccc45)nc(N)c32)n1)C(=O)O.
What is the InChIKey of 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The InChIKey is YIBOFMZPYHMORQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H23ClF3N7O3S/c1-28(2,27(42)43)9-13-11-44-26(35-13)29(3)19-22(34)36-24(37-23(19)38-25(29)41)21-14-5-4-12(30)8-18(14)40(39-21)10-15-16(31)6-7-17(32)20(15)33/h4-8,11H,9-10H2,1-3H3,(H,42,43)(H3,34,36,37,38,41)/t29-/m0/s1.
What are the key properties of 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 642.06 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129242669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).