1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one

C29H28F3N3O4 — CID 171683802

IUPAC1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(OC)c(CCC(=O)N2CC[C@H]3CN(C(=O)c4ccc(F)c(-c5c(F)cccc5F)n4)C[C@H]32)c1
InChIInChI=1S/C29H28F3N3O4/c1-38-19-7-10-25(39-2)17(14-19)6-11-26(36)35-13-12-18-15-34(16-24(18)35)29(37)23-9-8-22(32)28(33-23)27-20(30)4-3-5-21(27)31/h3-5,7-10,14,18,24H,6,11-13,15-16H2,1-2H3/t18-,24+/m0/s1
InChIKeyISOFBDJSDAFNIA-MHECFPHRSA-N
MW539.55 g/mol
LogP4.49
Rot. Bonds7

About 1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one

1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one (PubChem CID 171683802) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is 1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one
PubChem CID171683802
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Name1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(OC)c(CCC(=O)N2CC[C@H]3CN(C(=O)c4ccc(F)c(-c5c(F)cccc5F)n4)C[C@H]32)c1
InChIInChI=1S/C29H28F3N3O4/c1-38-19-7-10-25(39-2)17(14-19)6-11-26(36)35-13-12-18-15-34(16-24(18)35)29(37)23-9-8-22(32)28(33-23)27-20(30)4-3-5-21(27)31/h3-5,7-10,14,18,24H,6,11-13,15-16H2,1-2H3/t18-,24+/m0/s1
InChIKeyISOFBDJSDAFNIA-MHECFPHRSA-N
XLogP4.49
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one with MolForge

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Related Compounds

(2R)-1-[3-(2,5-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372093
3-(2,5-dimethoxyphenyl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 55888907
N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide
CID 171684678
[(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 133110505
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 46421185
2-[4-[3-(2,5-dimethoxyphenyl)propanoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55550381
3-(2,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 38031826
3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 37350811
3-(2,5-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 134047616
1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one
CID 171683641
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 70755395
2-[4-[3-(2,5-dimethoxyphenyl)propanoyl]morpholin-2-yl]acetic acid
CID 119248755

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one (CID 171683802) is 1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one is COc1ccc(OC)c(CCC(=O)N2CC[C@H]3CN(C(=O)c4ccc(F)c(-c5c(F)cccc5F)n4)C[C@H]32)c1.
What is the InChIKey of 1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one?
The InChIKey is ISOFBDJSDAFNIA-MHECFPHRSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-38-19-7-10-25(39-2)17(14-19)6-11-26(36)35-13-12-18-15-34(16-24(18)35)29(37)23-9-8-22(32)28(33-23)27-20(30)4-3-5-21(27)31/h3-5,7-10,14,18,24H,6,11-13,15-16H2,1-2H3/t18-,24+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one?
1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one has a molecular weight of 539.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-5-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 171683802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).