2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol

C34H33F5N6O3 — CID 137079155

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCN(CCC(F)(F)F)CC5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C34H33F5N6O3/c1-47-23-8-6-21(29(16-23)48-2)19-45-20-28-32(33(45)46)27(17-26(41-28)31-24(35)4-3-5-25(31)36)42-30-9-7-22(18-40-30)44-14-12-43(13-15-44)11-10-34(37,38)39/h3-9,16-18,20,46H,10-15,19H2,1-2H3,(H,40,42)
InChIKeyDCEYOBOJSYSBNT-UHFFFAOYSA-N
MW668.67 g/mol
LogP6.97
Rot. Bonds10

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137079155) has the molecular formula C34H33F5N6O3 and a molecular weight of 668.67 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137079155
Molecular FormulaC34H33F5N6O3
Molecular Weight668.67 g/mol
Exact Mass668.25
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCN(CCC(F)(F)F)CC5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C34H33F5N6O3/c1-47-23-8-6-21(29(16-23)48-2)19-45-20-28-32(33(45)46)27(17-26(41-28)31-24(35)4-3-5-25(31)36)42-30-9-7-22(18-40-30)44-14-12-43(13-15-44)11-10-34(37,38)39/h3-9,16-18,20,46H,10-15,19H2,1-2H3,(H,40,42)
InChIKeyDCEYOBOJSYSBNT-UHFFFAOYSA-N
XLogP6.97
TPSA87.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.67
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol with MolForge

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Launch Full Analysis

Related Compounds

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US11420970, Example 160
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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol (CID 137079155) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCN(CCC(F)(F)F)CC5)cn4)c3c2O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is DCEYOBOJSYSBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F5N6O3/c1-47-23-8-6-21(29(16-23)48-2)19-45-20-28-32(33(45)46)27(17-26(41-28)31-24(35)4-3-5-25(31)36)42-30-9-7-22(18-40-30)44-14-12-43(13-15-44)11-10-34(37,38)39/h3-9,16-18,20,46H,10-15,19H2,1-2H3,(H,40,42).
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 668.67 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137079155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).