3-[4-[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]triazol-1-yl]propanoic acid

C22H19F5N10O3 — CID 129242973

IUPAC3-[4-[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]triazol-1-yl]propanoic acid
SMILESCC1(c2cn(CCC(=O)O)nn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C22H19F5N10O3/c1-20(11-9-36(35-33-11)7-4-12(38)39)13-15(28)30-17(31-16(13)32-19(20)40)14-10-3-2-6-29-18(10)37(34-14)8-5-21(23,24)22(25,26)27/h2-3,6,9H,4-5,7-8H2,1H3,(H,38,39)(H3,28,30,31,32,40)
InChIKeyFUCCPRAONNCUMB-UHFFFAOYSA-N
MW566.45 g/mol
LogP2.38
Rot. Bonds8

About 3-[4-[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]triazol-1-yl]propanoic acid

3-[4-[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]triazol-1-yl]propanoic acid (PubChem CID 129242973) has the molecular formula C22H19F5N10O3 and a molecular weight of 566.45 g/mol. Its IUPAC name is 3-[4-[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]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[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]triazol-1-yl]propanoic acid
PubChem CID129242973
Molecular FormulaC22H19F5N10O3
Molecular Weight566.45 g/mol
Exact Mass566.16
IUPAC Name3-[4-[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]triazol-1-yl]propanoic acid
SMILESCC1(c2cn(CCC(=O)O)nn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C22H19F5N10O3/c1-20(11-9-36(35-33-11)7-4-12(38)39)13-15(28)30-17(31-16(13)32-19(20)40)14-10-3-2-6-29-18(10)37(34-14)8-5-21(23,24)22(25,26)27/h2-3,6,9H,4-5,7-8H2,1H3,(H,38,39)(H3,28,30,31,32,40)
InChIKeyFUCCPRAONNCUMB-UHFFFAOYSA-N
XLogP2.38
TPSA179.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.45
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-[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]triazol-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[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]triazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[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]triazol-1-yl]propanoic acid (CID 129242973) is 3-[4-[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]triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[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]triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[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]triazol-1-yl]propanoic acid is CC1(c2cn(CCC(=O)O)nn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21.
What is the InChIKey of 3-[4-[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]triazol-1-yl]propanoic acid?
The InChIKey is FUCCPRAONNCUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N10O3/c1-20(11-9-36(35-33-11)7-4-12(38)39)13-15(28)30-17(31-16(13)32-19(20)40)14-10-3-2-6-29-18(10)37(34-14)8-5-21(23,24)22(25,26)27/h2-3,6,9H,4-5,7-8H2,1H3,(H,38,39)(H3,28,30,31,32,40).
What are the key properties of 3-[4-[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]triazol-1-yl]propanoic acid?
3-[4-[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]triazol-1-yl]propanoic acid has a molecular weight of 566.45 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[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]triazol-1-yl]propanoic acid is sourced from PubChem (CID 129242973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).