2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one

C29H26F2N4O5 — CID 118348051

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(OC)c(OC)n4)c3C2=O)c(OC)c1
InChIInChI=1S/C29H26F2N4O5/c1-37-17-9-8-16(24(12-17)39-3)14-35-15-22-27(29(35)36)21(33-25-11-10-23(38-2)28(34-25)40-4)13-20(32-22)26-18(30)6-5-7-19(26)31/h5-13H,14-15H2,1-4H3,(H,32,33,34)
InChIKeyAACMKYBNBJLCBB-UHFFFAOYSA-N
MW548.55 g/mol
LogP5.36
Rot. Bonds9

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118348051) has the molecular formula C29H26F2N4O5 and a molecular weight of 548.55 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID118348051
Molecular FormulaC29H26F2N4O5
Molecular Weight548.55 g/mol
Exact Mass548.19
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(OC)c(OC)n4)c3C2=O)c(OC)c1
InChIInChI=1S/C29H26F2N4O5/c1-37-17-9-8-16(24(12-17)39-3)14-35-15-22-27(29(35)36)21(33-25-11-10-23(38-2)28(34-25)40-4)13-20(32-22)26-18(30)6-5-7-19(26)31/h5-13H,14-15H2,1-4H3,(H,32,33,34)
InChIKeyAACMKYBNBJLCBB-UHFFFAOYSA-N
XLogP5.36
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118348051) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(OC)c(OC)n4)c3C2=O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AACMKYBNBJLCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O5/c1-37-17-9-8-16(24(12-17)39-3)14-35-15-22-27(29(35)36)21(33-25-11-10-23(38-2)28(34-25)40-4)13-20(32-22)26-18(30)6-5-7-19(26)31/h5-13H,14-15H2,1-4H3,(H,32,33,34).
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 548.55 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5,6-dimethoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118348051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).