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

C29H24F3N7O3S — CID 129242848

IUPAC3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-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)c5ccccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C29H24F3N7O3S/c1-28(2,27(41)42)10-13-12-43-26(34-13)29(3)19-22(33)35-24(36-23(19)37-25(29)40)21-14-6-4-5-7-18(14)39(38-21)11-15-16(30)8-9-17(31)20(15)32/h4-9,12H,10-11H2,1-3H3,(H,41,42)(H3,33,35,36,37,40)/t29-/m0/s1
InChIKeyRJALJCBCOSQYQD-LJAQVGFWSA-N
MW607.62 g/mol
LogP4.91
Rot. Bonds7

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

3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 129242848) has the molecular formula C29H24F3N7O3S and a molecular weight of 607.62 g/mol. Its IUPAC name is 3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-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-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
PubChem CID129242848
Molecular FormulaC29H24F3N7O3S
Molecular Weight607.62 g/mol
Exact Mass607.16
IUPAC Name3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-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)c5ccccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C29H24F3N7O3S/c1-28(2,27(41)42)10-13-12-43-26(34-13)29(3)19-22(33)35-24(36-23(19)37-25(29)40)21-14-6-4-5-7-18(14)39(38-21)11-15-16(30)8-9-17(31)20(15)32/h4-9,12H,10-11H2,1-3H3,(H,41,42)(H3,33,35,36,37,40)/t29-/m0/s1
InChIKeyRJALJCBCOSQYQD-LJAQVGFWSA-N
XLogP4.91
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.62
LogP ≤ 54.91
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-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-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-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-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-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (CID 129242848) is 3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-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-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-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-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-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)c5ccccc45)nc(N)c32)n1)C(=O)O.
What is the InChIKey of 3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The InChIKey is RJALJCBCOSQYQD-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H24F3N7O3S/c1-28(2,27(41)42)10-13-12-43-26(34-13)29(3)19-22(33)35-24(36-23(19)37-25(29)40)21-14-6-4-5-7-18(14)39(38-21)11-15-16(30)8-9-17(31)20(15)32/h4-9,12H,10-11H2,1-3H3,(H,41,42)(H3,33,35,36,37,40)/t29-/m0/s1.
What are the key properties of 3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 607.62 g/mol, XLogP of 4.91, 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-5-methyl-6-oxo-2-[1-[(2,3,6-trifluorophenyl)methyl]indazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129242848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).