3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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

C29H24ClF2N7O3S — CID 129242748

IUPAC3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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)cccc5F)c5cc(Cl)ccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C29H24ClF2N7O3S/c1-28(2,27(41)42)10-14-12-43-26(34-14)29(3)20-22(33)35-24(36-23(20)37-25(29)40)21-15-8-7-13(30)9-19(15)39(38-21)11-16-17(31)5-4-6-18(16)32/h4-9,12H,10-11H2,1-3H3,(H,41,42)(H3,33,35,36,37,40)/t29-/m0/s1
InChIKeyNGYGMLWRRYQUAW-LJAQVGFWSA-N
MW624.07 g/mol
LogP5.42
Rot. Bonds7

About 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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 129242748) has the molecular formula C29H24ClF2N7O3S and a molecular weight of 624.07 g/mol. Its IUPAC name is 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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 CID129242748
Molecular FormulaC29H24ClF2N7O3S
Molecular Weight624.07 g/mol
Exact Mass623.13
IUPAC Name3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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)cccc5F)c5cc(Cl)ccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C29H24ClF2N7O3S/c1-28(2,27(41)42)10-14-12-43-26(34-14)29(3)20-22(33)35-24(36-23(20)37-25(29)40)21-15-8-7-13(30)9-19(15)39(38-21)11-16-17(31)5-4-6-18(16)32/h4-9,12H,10-11H2,1-3H3,(H,41,42)(H3,33,35,36,37,40)/t29-/m0/s1
InChIKeyNGYGMLWRRYQUAW-LJAQVGFWSA-N
XLogP5.42
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.07
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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 129242748) is 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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)cccc5F)c5cc(Cl)ccc45)nc(N)c32)n1)C(=O)O.
What is the InChIKey of 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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 NGYGMLWRRYQUAW-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H24ClF2N7O3S/c1-28(2,27(41)42)10-14-12-43-26(34-14)29(3)20-22(33)35-24(36-23(20)37-25(29)40)21-15-8-7-13(30)9-19(15)39(38-21)11-16-17(31)5-4-6-18(16)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-2-[6-chloro-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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 624.07 g/mol, XLogP of 5.42, 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-[(2,6-difluorophenyl)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 129242748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).