tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate

C36H35F2N5O6 — CID 137037438

IUPACtert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)C5=O)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C36H35F2N5O6/c1-36(2,3)49-35(46)43-14-13-23(33(43)44)20-10-12-30(39-17-20)41-27-16-26(31-24(37)7-6-8-25(31)38)40-28-19-42(34(45)32(27)28)18-21-9-11-22(47-4)15-29(21)48-5/h6-12,15-17,19,23,45H,13-14,18H2,1-5H3,(H,39,41)
InChIKeyRIAAUDPFQHXOOB-UHFFFAOYSA-N
MW671.70 g/mol
LogP7.14
Rot. Bonds8

About tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 137037438) has the molecular formula C36H35F2N5O6 and a molecular weight of 671.70 g/mol. Its IUPAC name is tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate
PubChem CID137037438
Molecular FormulaC36H35F2N5O6
Molecular Weight671.70 g/mol
Exact Mass671.26
IUPAC Nametert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)C5=O)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C36H35F2N5O6/c1-36(2,3)49-35(46)43-14-13-23(33(43)44)20-10-12-30(39-17-20)41-27-16-26(31-24(37)7-6-8-25(31)38)40-28-19-42(34(45)32(27)28)18-21-9-11-22(47-4)15-29(21)48-5/h6-12,15-17,19,23,45H,13-14,18H2,1-5H3,(H,39,41)
InChIKeyRIAAUDPFQHXOOB-UHFFFAOYSA-N
XLogP7.14
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.70
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate with MolForge

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Related Compounds

Cyclopentyl-[4-[2-(2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]methanone
CID 168272672
tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67237955
4-(4-(1-(2-(Dimethylamino)ethyl)-4-(4-fluoro-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)piperidin-1-yl)-7-(2,4-dimethoxybenzyl)-5H-pyrrolo[2,3-d]pyrimidin-6(7H)-one
CID 67264974
tert-butyl (1S,2R)-2-(2-(2,4-dimethoxybenzyl)-7-fluoro-3-oxo-4-(pyrazolo[1,5-a]pyridin-3-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-ylamino)cyclohexylcarbamate
CID 86654714
4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(3-oxo-1,5-dihydro-[1,3]oxazolo[3,4-a]pyridin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90303799
(3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid
CID 90311562
(3R)-benzyl-3-(8-(2,4-dimethoxybenzylamino)-1-(4-carbamoyl-2-fluorophenyl)imidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate
CID 90311563
tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate
CID 118347825
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
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4-hydroxy-2,6-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 118347863
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 118347919
tert-butyl 4-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 118348048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate (CID 137037438) is tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)C5=O)cn4)c3c2O)c(OC)c1.
What is the InChIKey of tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is RIAAUDPFQHXOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N5O6/c1-36(2,3)49-35(46)43-14-13-23(33(43)44)20-10-12-30(39-17-20)41-27-16-26(31-24(37)7-6-8-25(31)38)40-28-19-42(34(45)32(27)28)18-21-9-11-22(47-4)15-29(21)48-5/h6-12,15-17,19,23,45H,13-14,18H2,1-5H3,(H,39,41).
What are the key properties of tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 671.70 g/mol, XLogP of 7.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 137037438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).