tert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

C29H28F2N4O6 — CID 122520357

IUPACtert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(/c(=N/c3ccc(C(=O)N4CCOCC4)cc3)cc(-c3c(F)cccc3F)n2O)C1=O
InChIInChI=1S/C29H28F2N4O6/c1-29(2,3)41-28(38)34-16-23-25(27(34)37)21(15-22(35(23)39)24-19(30)5-4-6-20(24)31)32-18-9-7-17(8-10-18)26(36)33-11-13-40-14-12-33/h4-10,15,39H,11-14,16H2,1-3H3/b32-21+
InChIKeyHTKBEURZNNQURV-RUMWWMSVSA-N
MW566.56 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 122520357) has the molecular formula C29H28F2N4O6 and a molecular weight of 566.56 g/mol. Its IUPAC name is tert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID122520357
Molecular FormulaC29H28F2N4O6
Molecular Weight566.56 g/mol
Exact Mass566.20
IUPAC Nametert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(/c(=N/c3ccc(C(=O)N4CCOCC4)cc3)cc(-c3c(F)cccc3F)n2O)C1=O
InChIInChI=1S/C29H28F2N4O6/c1-29(2,3)41-28(38)34-16-23-25(27(34)37)21(15-22(35(23)39)24-19(30)5-4-6-20(24)31)32-18-9-7-17(8-10-18)26(36)33-11-13-40-14-12-33/h4-10,15,39H,11-14,16H2,1-3H3/b32-21+
InChIKeyHTKBEURZNNQURV-RUMWWMSVSA-N
XLogP4.27
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]anilino]-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 122520438
tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 118348255
tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 146551877
1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate
CID 171499341
(2,6-difluorophenyl)-morpholin-4-ylmethanone
CID 532216
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137
tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 58919429
1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
CID 139542626
(2-fluoro-6-methoxyphenyl)-morpholin-4-ylmethanone
CID 65432492
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126672207
(4R)-4-(2,6-difluorophenyl)-6-methyl-5-(morpholine-4-carbonyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7720620

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 122520357) is tert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2c(/c(=N/c3ccc(C(=O)N4CCOCC4)cc3)cc(-c3c(F)cccc3F)n2O)C1=O.
What is the InChIKey of tert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is HTKBEURZNNQURV-RUMWWMSVSA-N. The full InChI is InChI=1S/C29H28F2N4O6/c1-29(2,3)41-28(38)34-16-23-25(27(34)37)21(15-22(35(23)39)24-19(30)5-4-6-20(24)31)32-18-9-7-17(8-10-18)26(36)33-11-13-40-14-12-33/h4-10,15,39H,11-14,16H2,1-3H3/b32-21+.
What are the key properties of tert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 566.56 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,6-difluorophenyl)-1-hydroxy-4-[4-(morpholine-4-carbonyl)phenyl]imino-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 122520357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).