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

C31H30F2N4O5 — CID 122520438

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4C[C@H]5COC[C@H]5C4)cc3)c2C1=O
InChIInChI=1S/C31H30F2N4O5/c1-31(2,3)42-30(40)37-14-25-27(29(37)39)24(11-23(35-25)26-21(32)5-4-6-22(26)33)34-20-9-7-17(8-10-20)28(38)36-12-18-15-41-16-19(18)13-36/h4-11,18-19H,12-16H2,1-3H3,(H,34,35)/t18-,19+
InChIKeyGCVRDLDQNUOBSA-KDURUIRLSA-N
MW576.60 g/mol
LogP5.38
Rot. Bonds4

About 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

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 (PubChem CID 122520438) has the molecular formula C31H30F2N4O5 and a molecular weight of 576.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID122520438
Molecular FormulaC31H30F2N4O5
Molecular Weight576.60 g/mol
Exact Mass576.22
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4C[C@H]5COC[C@H]5C4)cc3)c2C1=O
InChIInChI=1S/C31H30F2N4O5/c1-31(2,3)42-30(40)37-14-25-27(29(37)39)24(11-23(35-25)26-21(32)5-4-6-22(26)33)34-20-9-7-17(8-10-20)28(38)36-12-18-15-41-16-19(18)13-36/h4-11,18-19H,12-16H2,1-3H3,(H,34,35)/t18-,19+
InChIKeyGCVRDLDQNUOBSA-KDURUIRLSA-N
XLogP5.38
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 118348255
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
tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 122520353
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
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
methyl 6-(2,6-difluorophenyl)-4-[[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]amino]pyridazine-3-carboxylate
CID 151078838
[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-(4-fluorophenyl)methanone
CID 97377908
tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S,4R)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126655615
tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide
CID 160842208
tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126655352
tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126655320
tert-butyl (3aR,6aS)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 174181528

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4C[C@H]5COC[C@H]5C4)cc3)c2C1=O.
What is the InChIKey of 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?
The InChIKey is GCVRDLDQNUOBSA-KDURUIRLSA-N. The full InChI is InChI=1S/C31H30F2N4O5/c1-31(2,3)42-30(40)37-14-25-27(29(37)39)24(11-23(35-25)26-21(32)5-4-6-22(26)33)34-20-9-7-17(8-10-20)28(38)36-12-18-15-41-16-19(18)13-36/h4-11,18-19H,12-16H2,1-3H3,(H,34,35)/t18-,19+.
What are the key properties of 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?
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 has a molecular weight of 576.60 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122520438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).