4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C20H13F8N9O2 — CID 54675681

IUPAC4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2nc(C(F)(F)F)no2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C20H13F8N9O2/c1-17(16-34-14(36-39-16)19(23,24)25)8-10(29)31-12(32-11(8)33-15(17)38)9-7-3-2-5-30-13(7)37(35-9)6-4-18(21,22)20(26,27)28/h2-3,5H,4,6H2,1H3,(H3,29,31,32,33,38)
InChIKeySGIFXROVPDPNJA-UHFFFAOYSA-N
MW563.37 g/mol
LogP3.72
Rot. Bonds5

About 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 54675681) has the molecular formula C20H13F8N9O2 and a molecular weight of 563.37 g/mol. Its IUPAC name is 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID54675681
Molecular FormulaC20H13F8N9O2
Molecular Weight563.37 g/mol
Exact Mass563.11
IUPAC Name4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2nc(C(F)(F)F)no2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C20H13F8N9O2/c1-17(16-34-14(36-39-16)19(23,24)25)8-10(29)31-12(32-11(8)33-15(17)38)9-7-3-2-5-30-13(7)37(35-9)6-4-18(21,22)20(26,27)28/h2-3,5H,4,6H2,1H3,(H3,29,31,32,33,38)
InChIKeySGIFXROVPDPNJA-UHFFFAOYSA-N
XLogP3.72
TPSA150.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.37
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 54675681) is 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2nc(C(F)(F)F)no2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21.
What is the InChIKey of 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SGIFXROVPDPNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F8N9O2/c1-17(16-34-14(36-39-16)19(23,24)25)8-10(29)31-12(32-11(8)33-15(17)38)9-7-3-2-5-30-13(7)37(35-9)6-4-18(21,22)20(26,27)28/h2-3,5H,4,6H2,1H3,(H3,29,31,32,33,38).
What are the key properties of 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 563.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 54675681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).