2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C28H26F2N4O3 — CID 167350537

IUPAC2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2C(=O)c3ccc(-c4nn(C5CCCCO5)c5cc(F)c(F)cc45)nc3C2C)cc1
InChIInChI=1S/C28H26F2N4O3/c1-16-26-19(28(35)33(16)15-17-6-8-18(36-2)9-7-17)10-11-23(31-26)27-20-13-21(29)22(30)14-24(20)34(32-27)25-5-3-4-12-37-25/h6-11,13-14,16,25H,3-5,12,15H2,1-2H3
InChIKeySPAAJMCJIDXUEH-UHFFFAOYSA-N
MW504.54 g/mol
LogP5.80
Rot. Bonds5

About 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 167350537) has the molecular formula C28H26F2N4O3 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID167350537
Molecular FormulaC28H26F2N4O3
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2C(=O)c3ccc(-c4nn(C5CCCCO5)c5cc(F)c(F)cc45)nc3C2C)cc1
InChIInChI=1S/C28H26F2N4O3/c1-16-26-19(28(35)33(16)15-17-6-8-18(36-2)9-7-17)10-11-23(31-26)27-20-13-21(29)22(30)14-24(20)34(32-27)25-5-3-4-12-37-25/h6-11,13-14,16,25H,3-5,12,15H2,1-2H3
InChIKeySPAAJMCJIDXUEH-UHFFFAOYSA-N
XLogP5.80
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 167350537) is 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2C(=O)c3ccc(-c4nn(C5CCCCO5)c5cc(F)c(F)cc45)nc3C2C)cc1.
What is the InChIKey of 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SPAAJMCJIDXUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O3/c1-16-26-19(28(35)33(16)15-17-6-8-18(36-2)9-7-17)10-11-23(31-26)27-20-13-21(29)22(30)14-24(20)34(32-27)25-5-3-4-12-37-25/h6-11,13-14,16,25H,3-5,12,15H2,1-2H3.
What are the key properties of 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 504.54 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 167350537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).