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

C22H15BrF2N4O — CID 166076637

IUPAC3-bromo-6-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc2c(-c3cc(F)c(CN4Cc5ncc(Br)cc5C4=O)c(F)c3)cccc2n1
InChIInChI=1S/C22H15BrF2N4O/c1-28-9-16-14(3-2-4-20(16)27-28)12-5-18(24)17(19(25)6-12)10-29-11-21-15(22(29)30)7-13(23)8-26-21/h2-9H,10-11H2,1H3
InChIKeySHFUBLAKLNBKKQ-UHFFFAOYSA-N
MW469.29 g/mol
LogP4.83
Rot. Bonds3

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

3-bromo-6-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 166076637) has the molecular formula C22H15BrF2N4O and a molecular weight of 469.29 g/mol. Its IUPAC name is 3-bromo-6-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-bromo-6-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID166076637
Molecular FormulaC22H15BrF2N4O
Molecular Weight469.29 g/mol
Exact Mass468.04
IUPAC Name3-bromo-6-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc2c(-c3cc(F)c(CN4Cc5ncc(Br)cc5C4=O)c(F)c3)cccc2n1
InChIInChI=1S/C22H15BrF2N4O/c1-28-9-16-14(3-2-4-20(16)27-28)12-5-18(24)17(19(25)6-12)10-29-11-21-15(22(29)30)7-13(23)8-26-21/h2-9H,10-11H2,1H3
InChIKeySHFUBLAKLNBKKQ-UHFFFAOYSA-N
XLogP4.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-bromo-6-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 166076637) is 3-bromo-6-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-bromo-6-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-bromo-6-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cn1cc2c(-c3cc(F)c(CN4Cc5ncc(Br)cc5C4=O)c(F)c3)cccc2n1.
What is the InChIKey of 3-bromo-6-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SHFUBLAKLNBKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF2N4O/c1-28-9-16-14(3-2-4-20(16)27-28)12-5-18(24)17(19(25)6-12)10-29-11-21-15(22(29)30)7-13(23)8-26-21/h2-9H,10-11H2,1H3.
What are the key properties of 3-bromo-6-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
3-bromo-6-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 469.29 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 166076637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).