3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid

C25H23F5N8O3S — CID 129243028

IUPAC3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1csc([C@]2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)n1
InChIInChI=1S/C25H23F5N8O3S/c1-22(2,9-13(39)40)12-10-42-21(33-12)23(3)14-16(31)34-18(35-17(14)36-20(23)41)15-11-5-4-7-32-19(11)38(37-15)8-6-24(26,27)25(28,29)30/h4-5,7,10H,6,8-9H2,1-3H3,(H,39,40)(H3,31,34,35,36,41)/t23-/m0/s1
InChIKeyMKXRGFHDIMVLIT-QHCPKHFHSA-N
MW610.57 g/mol
LogP4.53
Rot. Bonds8

About 3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid

3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid (PubChem CID 129243028) has the molecular formula C25H23F5N8O3S and a molecular weight of 610.57 g/mol. Its IUPAC name is 3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid
PubChem CID129243028
Molecular FormulaC25H23F5N8O3S
Molecular Weight610.57 g/mol
Exact Mass610.15
IUPAC Name3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1csc([C@]2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)n1
InChIInChI=1S/C25H23F5N8O3S/c1-22(2,9-13(39)40)12-10-42-21(33-12)23(3)14-16(31)34-18(35-17(14)36-20(23)41)15-11-5-4-7-32-19(11)38(37-15)8-6-24(26,27)25(28,29)30/h4-5,7,10H,6,8-9H2,1-3H3,(H,39,40)(H3,31,34,35,36,41)/t23-/m0/s1
InChIKeyMKXRGFHDIMVLIT-QHCPKHFHSA-N
XLogP4.53
TPSA161.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.57
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic 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-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid?
The IUPAC name of 3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid (CID 129243028) is 3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1csc([C@]2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)n1.
What is the InChIKey of 3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid?
The InChIKey is MKXRGFHDIMVLIT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23F5N8O3S/c1-22(2,9-13(39)40)12-10-42-21(33-12)23(3)14-16(31)34-18(35-17(14)36-20(23)41)15-11-5-4-7-32-19(11)38(37-15)8-6-24(26,27)25(28,29)30/h4-5,7,10H,6,8-9H2,1-3H3,(H,39,40)(H3,31,34,35,36,41)/t23-/m0/s1.
What are the key properties of 3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid?
3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid has a molecular weight of 610.57 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-3-methylbutanoic acid is sourced from PubChem (CID 129243028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).