2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

C21H12F6N6O2 — CID 71621368

IUPAC2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESO=C1Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2C1(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H12F6N6O2/c22-13-6-2-1-4-10(13)9-33-17-11(5-3-7-28-17)14(32-33)16-29-8-12-15(30-16)31-18(34)19(12,35)20(23,24)21(25,26)27/h1-8,35H,9H2,(H,29,30,31,34)
InChIKeyWFRBSRIRCNXQIO-UHFFFAOYSA-N
MW494.36 g/mol
LogP3.41
Rot. Bonds4

About 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 71621368) has the molecular formula C21H12F6N6O2 and a molecular weight of 494.36 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID71621368
Molecular FormulaC21H12F6N6O2
Molecular Weight494.36 g/mol
Exact Mass494.09
IUPAC Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESO=C1Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2C1(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H12F6N6O2/c22-13-6-2-1-4-10(13)9-33-17-11(5-3-7-28-17)14(32-33)16-29-8-12-15(30-16)31-18(34)19(12,35)20(23,24)21(25,26)27/h1-8,35H,9H2,(H,29,30,31,34)
InChIKeyWFRBSRIRCNXQIO-UHFFFAOYSA-N
XLogP3.41
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 71621368) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is O=C1Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2C1(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WFRBSRIRCNXQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N6O2/c22-13-6-2-1-4-10(13)9-33-17-11(5-3-7-28-17)14(32-33)16-29-8-12-15(30-16)31-18(34)19(12,35)20(23,24)21(25,26)27/h1-8,35H,9H2,(H,29,30,31,34).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 494.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 71621368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).