6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C21H13F2IN4O — CID 122535088

IUPAC6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2CN1Cc1c(F)cc(-c2ccc3nn(I)cc3c2)cc1F
InChIInChI=1S/C21H13F2IN4O/c22-17-7-13(12-3-4-19-14(6-12)9-28(24)26-19)8-18(23)16(17)10-27-11-20-15(21(27)29)2-1-5-25-20/h1-9H,10-11H2
InChIKeyISUNRPJFJCLDPD-UHFFFAOYSA-N
MW502.26 g/mol
LogP4.73
Rot. Bonds3

About 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 122535088) has the molecular formula C21H13F2IN4O and a molecular weight of 502.26 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID122535088
Molecular FormulaC21H13F2IN4O
Molecular Weight502.26 g/mol
Exact Mass502.01
IUPAC Name6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2CN1Cc1c(F)cc(-c2ccc3nn(I)cc3c2)cc1F
InChIInChI=1S/C21H13F2IN4O/c22-17-7-13(12-3-4-19-14(6-12)9-28(24)26-19)8-18(23)16(17)10-27-11-20-15(21(27)29)2-1-5-25-20/h1-9H,10-11H2
InChIKeyISUNRPJFJCLDPD-UHFFFAOYSA-N
XLogP4.73
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.26
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 122535088) is 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2CN1Cc1c(F)cc(-c2ccc3nn(I)cc3c2)cc1F.
What is the InChIKey of 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ISUNRPJFJCLDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2IN4O/c22-17-7-13(12-3-4-19-14(6-12)9-28(24)26-19)8-18(23)16(17)10-27-11-20-15(21(27)29)2-1-5-25-20/h1-9H,10-11H2.
What are the key properties of 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 502.26 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 122535088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).