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]-N-hydroxy-2,2-dimethylpropanamide

C25H24F5N9O3S — CID 129243255

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]-N-hydroxy-2,2-dimethylpropanamide
SMILESCC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)n1)C(=O)NO
InChIInChI=1S/C25H24F5N9O3S/c1-22(2,19(40)38-42)9-11-10-43-21(33-11)23(3)13-15(31)34-17(35-16(13)36-20(23)41)14-12-5-4-7-32-18(12)39(37-14)8-6-24(26,27)25(28,29)30/h4-5,7,10,42H,6,8-9H2,1-3H3,(H,38,40)(H3,31,34,35,36,41)/t23-/m0/s1
InChIKeyOTWSGSYNUDQZRS-QHCPKHFHSA-N
MW625.58 g/mol
LogP3.85
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]-N-hydroxy-2,2-dimethylpropanamide

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]-N-hydroxy-2,2-dimethylpropanamide (PubChem CID 129243255) has the molecular formula C25H24F5N9O3S and a molecular weight of 625.58 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]-N-hydroxy-2,2-dimethylpropanamide.

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]-N-hydroxy-2,2-dimethylpropanamide
PubChem CID129243255
Molecular FormulaC25H24F5N9O3S
Molecular Weight625.58 g/mol
Exact Mass625.16
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]-N-hydroxy-2,2-dimethylpropanamide
SMILESCC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)n1)C(=O)NO
InChIInChI=1S/C25H24F5N9O3S/c1-22(2,19(40)38-42)9-11-10-43-21(33-11)23(3)13-15(31)34-17(35-16(13)36-20(23)41)14-12-5-4-7-32-18(12)39(37-14)8-6-24(26,27)25(28,29)30/h4-5,7,10,42H,6,8-9H2,1-3H3,(H,38,40)(H3,31,34,35,36,41)/t23-/m0/s1
InChIKeyOTWSGSYNUDQZRS-QHCPKHFHSA-N
XLogP3.85
TPSA173.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.58
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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]-N-hydroxy-2,2-dimethylpropanamide?
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]-N-hydroxy-2,2-dimethylpropanamide (CID 129243255) 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]-N-hydroxy-2,2-dimethylpropanamide.
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]-N-hydroxy-2,2-dimethylpropanamide?
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]-N-hydroxy-2,2-dimethylpropanamide is CC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)n1)C(=O)NO.
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]-N-hydroxy-2,2-dimethylpropanamide?
The InChIKey is OTWSGSYNUDQZRS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24F5N9O3S/c1-22(2,19(40)38-42)9-11-10-43-21(33-11)23(3)13-15(31)34-17(35-16(13)36-20(23)41)14-12-5-4-7-32-18(12)39(37-14)8-6-24(26,27)25(28,29)30/h4-5,7,10,42H,6,8-9H2,1-3H3,(H,38,40)(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]-N-hydroxy-2,2-dimethylpropanamide?
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]-N-hydroxy-2,2-dimethylpropanamide has a molecular weight of 625.58 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 11 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]-N-hydroxy-2,2-dimethylpropanamide is sourced from PubChem (CID 129243255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).