trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid

C24H19F5N8O3S — CID 129312792

About trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid (PubChem CID 129312792) has the molecular formula C24H19F5N8O3S and a molecular weight of 594.53 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid
• PubChem CID: 129312792
• Molecular Formula: C24H19F5N8O3S
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.12
• IUPAC Name: trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid
• SMILES: CC1(c2nc([C@@H]3C[C@H]3C(=O)O)cs2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
• InChI: InChI=1S/C24H19F5N8O3S/c1-22(21-32-12(8-41-21)10-7-11(10)19(38)39)13-15(30)33-17(34-16(13)35-20(22)40)14-9-3-2-5-31-18(9)37(36-14)6-4-23(25,26)24(27,28)29/h2-3,5,8,10-11H,4,6-7H2,1H3,(H,38,39)(H3,30,33,34,35,40)/t10-,11-,22?/m1/s1
• InChIKey: BSYVYWCXJPTYGD-RZPQPQIYSA-N
• XLogP: 3.96
• TPSA: 161.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid (CID 129312792) is trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid is CC1(c2nc([C@@H]3C[C@H]3C(=O)O)cs2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21.

What is the InChIKey of trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid?

The InChIKey is BSYVYWCXJPTYGD-RZPQPQIYSA-N. The full InChI is InChI=1S/C24H19F5N8O3S/c1-22(21-32-12(8-41-21)10-7-11(10)19(38)39)13-15(30)33-17(34-16(13)35-20(22)40)14-9-3-2-5-31-18(9)37(36-14)6-4-23(25,26)24(27,28)29/h2-3,5,8,10-11H,4,6-7H2,1H3,(H,38,39)(H3,30,33,34,35,40)/t10-,11-,22?/m1/s1.

What are the key properties of trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid?

trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid has a molecular weight of 594.53 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[2-[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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129312792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).