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

C29H32FN7O3S — CID 129243086

IUPAC3-[2-[(5S)-4-amino-2-[1-(cyclohexylmethyl)-6-fluoroindazol-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(CC5CCCCC5)c5cc(F)ccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C29H32FN7O3S/c1-28(2,27(39)40)12-17-14-41-26(32-17)29(3)20-22(31)33-24(34-23(20)35-25(29)38)21-18-10-9-16(30)11-19(18)37(36-21)13-15-7-5-4-6-8-15/h9-11,14-15H,4-8,12-13H2,1-3H3,(H,39,40)(H3,31,33,34,35,38)/t29-/m0/s1
InChIKeyYWHJSXXXQIXFMP-LJAQVGFWSA-N
MW577.69 g/mol
LogP5.16
Rot. Bonds7

About 3-[2-[(5S)-4-amino-2-[1-(cyclohexylmethyl)-6-fluoroindazol-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-[1-(cyclohexylmethyl)-6-fluoroindazol-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 129243086) has the molecular formula C29H32FN7O3S and a molecular weight of 577.69 g/mol. Its IUPAC name is 3-[2-[(5S)-4-amino-2-[1-(cyclohexylmethyl)-6-fluoroindazol-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-[1-(cyclohexylmethyl)-6-fluoroindazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
PubChem CID129243086
Molecular FormulaC29H32FN7O3S
Molecular Weight577.69 g/mol
Exact Mass577.23
IUPAC Name3-[2-[(5S)-4-amino-2-[1-(cyclohexylmethyl)-6-fluoroindazol-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(CC5CCCCC5)c5cc(F)ccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C29H32FN7O3S/c1-28(2,27(39)40)12-17-14-41-26(32-17)29(3)20-22(31)33-24(34-23(20)35-25(29)38)21-18-10-9-16(30)11-19(18)37(36-21)13-15-7-5-4-6-8-15/h9-11,14-15H,4-8,12-13H2,1-3H3,(H,39,40)(H3,31,33,34,35,38)/t29-/m0/s1
InChIKeyYWHJSXXXQIXFMP-LJAQVGFWSA-N
XLogP5.16
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[2-[(5S)-4-amino-2-[1-(cyclohexylmethyl)-6-fluoroindazol-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-[1-(cyclohexylmethyl)-6-fluoroindazol-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-[1-(cyclohexylmethyl)-6-fluoroindazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (CID 129243086) is 3-[2-[(5S)-4-amino-2-[1-(cyclohexylmethyl)-6-fluoroindazol-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-[1-(cyclohexylmethyl)-6-fluoroindazol-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-[1-(cyclohexylmethyl)-6-fluoroindazol-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(CC5CCCCC5)c5cc(F)ccc45)nc(N)c32)n1)C(=O)O.
What is the InChIKey of 3-[2-[(5S)-4-amino-2-[1-(cyclohexylmethyl)-6-fluoroindazol-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 YWHJSXXXQIXFMP-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H32FN7O3S/c1-28(2,27(39)40)12-17-14-41-26(32-17)29(3)20-22(31)33-24(34-23(20)35-25(29)38)21-18-10-9-16(30)11-19(18)37(36-21)13-15-7-5-4-6-8-15/h9-11,14-15H,4-8,12-13H2,1-3H3,(H,39,40)(H3,31,33,34,35,38)/t29-/m0/s1.
What are the key properties of 3-[2-[(5S)-4-amino-2-[1-(cyclohexylmethyl)-6-fluoroindazol-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-[1-(cyclohexylmethyl)-6-fluoroindazol-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 577.69 g/mol, XLogP of 5.16, 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-[1-(cyclohexylmethyl)-6-fluoroindazol-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 129243086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).