2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C34H34F4N6O3 — CID 118348036

IUPAC2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(NCCN5CCC(F)(F)CC5)cn4)c3C2=O)c(OC)c1
InChIInChI=1S/C34H34F4N6O3/c1-46-23-8-6-21(29(16-23)47-2)19-44-20-28-32(33(44)45)27(17-26(41-28)31-24(35)4-3-5-25(31)36)42-30-9-7-22(18-40-30)39-12-15-43-13-10-34(37,38)11-14-43/h3-9,16-18,39H,10-15,19-20H2,1-2H3,(H,40,41,42)
InChIKeyUXWOXNIREMXPBB-UHFFFAOYSA-N
MW650.68 g/mol
LogP6.48
Rot. Bonds11

About 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118348036) has the molecular formula C34H34F4N6O3 and a molecular weight of 650.68 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID118348036
Molecular FormulaC34H34F4N6O3
Molecular Weight650.68 g/mol
Exact Mass650.26
IUPAC Name2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(NCCN5CCC(F)(F)CC5)cn4)c3C2=O)c(OC)c1
InChIInChI=1S/C34H34F4N6O3/c1-46-23-8-6-21(29(16-23)47-2)19-44-20-28-32(33(44)45)27(17-26(41-28)31-24(35)4-3-5-25(31)36)42-30-9-7-22(18-40-30)39-12-15-43-13-10-34(37,38)11-14-43/h3-9,16-18,39H,10-15,19-20H2,1-2H3,(H,40,41,42)
InChIKeyUXWOXNIREMXPBB-UHFFFAOYSA-N
XLogP6.48
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

N-(2,4-dimethoxybenzyl)-4-[(6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazin-5(6H)-yl)methyl]benzamide
CID 16019049
US10131667, Example 79
CID 72947404
US11198695, Example II-229
CID 146606888
US11198695, Example II-227
CID 146606979
US11198695, Example II-232
CID 146607417
US11198695, Example II-228
CID 146607418
(4-Fluorophenyl)-[4-[2-(4-methoxy-2-phenylmethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]methanone
CID 168281934
[4-[2-(4-Methoxy-2-phenylmethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-phenylmethanone
CID 168282714
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 166064403
US10301306, Example 89
CID 146012420
2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 73057155
4-amino-N-(1-((6-(dimethylamino)pyridin-3-yl)amino)-6-methylisoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272300

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118348036) is 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(NCCN5CCC(F)(F)CC5)cn4)c3C2=O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UXWOXNIREMXPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F4N6O3/c1-46-23-8-6-21(29(16-23)47-2)19-44-20-28-32(33(44)45)27(17-26(41-28)31-24(35)4-3-5-25(31)36)42-30-9-7-22(18-40-30)39-12-15-43-13-10-34(37,38)11-14-43/h3-9,16-18,39H,10-15,19-20H2,1-2H3,(H,40,41,42).
What are the key properties of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 650.68 g/mol, XLogP of 6.48, 11 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-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118348036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).