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

C32H29F4N5O3 — CID 137103571

IUPAC2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCC(F)(F)CC5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C32H29F4N5O3/c1-43-21-8-6-19(27(14-21)44-2)17-41-18-26-30(31(41)42)25(15-24(38-26)29-22(33)4-3-5-23(29)34)39-28-9-7-20(16-37-28)40-12-10-32(35,36)11-13-40/h3-9,14-16,18,42H,10-13,17H2,1-2H3,(H,37,39)
InChIKeyMEZNCLNOMFIWSD-UHFFFAOYSA-N
MW607.61 g/mol
LogP7.13
Rot. Bonds8

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

2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137103571) has the molecular formula C32H29F4N5O3 and a molecular weight of 607.61 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137103571
Molecular FormulaC32H29F4N5O3
Molecular Weight607.61 g/mol
Exact Mass607.22
IUPAC Name2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCC(F)(F)CC5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C32H29F4N5O3/c1-43-21-8-6-19(27(14-21)44-2)17-41-18-26-30(31(41)42)25(15-24(38-26)29-22(33)4-3-5-23(29)34)39-28-9-7-20(16-37-28)40-12-10-32(35,36)11-13-40/h3-9,14-16,18,42H,10-13,17H2,1-2H3,(H,37,39)
InChIKeyMEZNCLNOMFIWSD-UHFFFAOYSA-N
XLogP7.13
TPSA84.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.61
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
CID 137099041
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
CID 137071494
2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
CID 137047573
6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide
CID 137084034
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 118347830
4-chloro-2-(2,6-difluoro-4-methylphenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
CID 137060658
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol
CID 137078325
4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol
CID 137031394
2-(2-fluoro-6-methoxyphenyl)-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6H-1,6-naphthyridin-5-one
CID 164883062
2-(2,6-difluorophenyl)-4-[[5-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137152798
2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 137022467
tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate
CID 118348146

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (CID 137103571) is 2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCC(F)(F)CC5)cn4)c3c2O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is MEZNCLNOMFIWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N5O3/c1-43-21-8-6-19(27(14-21)44-2)17-41-18-26-30(31(41)42)25(15-24(38-26)29-22(33)4-3-5-23(29)34)39-28-9-7-20(16-37-28)40-12-10-32(35,36)11-13-40/h3-9,14-16,18,42H,10-13,17H2,1-2H3,(H,37,39).
What are the key properties of 2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 607.61 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137103571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).