tert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C28H31FN4O4 — CID 24965121

IUPACtert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3ccc(-n4ccc(OCc5ccc(F)cc5)cc4=O)cn3)CC2C1
InChIInChI=1S/C28H31FN4O4/c1-28(2,3)37-27(35)32-16-20-14-31(15-21(20)17-32)25-9-8-23(13-30-25)33-11-10-24(12-26(33)34)36-18-19-4-6-22(29)7-5-19/h4-13,20-21H,14-18H2,1-3H3
InChIKeySYPXVYDICIPALM-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.25
Rot. Bonds5

About tert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 24965121) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID24965121
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC Nametert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3ccc(-n4ccc(OCc5ccc(F)cc5)cc4=O)cn3)CC2C1
InChIInChI=1S/C28H31FN4O4/c1-28(2,3)37-27(35)32-16-20-14-31(15-21(20)17-32)25-9-8-23(13-30-25)33-11-10-24(12-26(33)34)36-18-19-4-6-22(29)7-5-19/h4-13,20-21H,14-18H2,1-3H3
InChIKeySYPXVYDICIPALM-UHFFFAOYSA-N
XLogP4.25
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[5-(2-oxo-4-phenylmethoxy-1-pyridinyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 24966880
4-[(4-fluorophenyl)methoxy]-1-[6-[(3R,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyridin-2-one
CID 24965117
1-[6-[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 59704425
1-[6-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 71104059
4-[(4-fluorophenyl)methoxy]-1-(4-hydroxyphenyl)pyridin-2-one
CID 67456822
tert-butyl N-methyl-N-[3-methyl-1-[5-(2-oxo-4-phenylmethoxy-1-pyridinyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 24967614
1-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 24963342
1-[6-[(3S)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 24968323
1-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 59704509
1-[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 24968671
1-[6-[3-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 24964400
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 24965121) is tert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CN(c3ccc(-n4ccc(OCc5ccc(F)cc5)cc4=O)cn3)CC2C1.
What is the InChIKey of tert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is SYPXVYDICIPALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-28(2,3)37-27(35)32-16-20-14-31(15-21(20)17-32)25-9-8-23(13-30-25)33-11-10-24(12-26(33)34)36-18-19-4-6-22(29)7-5-19/h4-13,20-21H,14-18H2,1-3H3.
What are the key properties of tert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 24965121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).