1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one

C27H26F3N3O4S — CID 159718744

IUPAC1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one
SMILESCC(F)(F)c1ccc(-c2cc(CCC(=O)[C@H]3C[C@@H]4COC[C@@H]4N3S(=O)(=O)c3ccc(F)cc3)ncn2)cc1
InChIInChI=1S/C27H26F3N3O4S/c1-27(29,30)19-4-2-17(3-5-19)23-13-21(31-16-32-23)8-11-26(34)24-12-18-14-37-15-25(18)33(24)38(35,36)22-9-6-20(28)7-10-22/h2-7,9-10,13,16,18,24-25H,8,11-12,14-15H2,1H3/t18-,24-,25+/m1/s1
InChIKeyMZTLCMUEHPWBKM-XYHYBEPMSA-N
MW545.58 g/mol
LogP4.37
Rot. Bonds8

About 1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one

1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one (PubChem CID 159718744) has the molecular formula C27H26F3N3O4S and a molecular weight of 545.58 g/mol. Its IUPAC name is 1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one
PubChem CID159718744
Molecular FormulaC27H26F3N3O4S
Molecular Weight545.58 g/mol
Exact Mass545.16
IUPAC Name1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one
SMILESCC(F)(F)c1ccc(-c2cc(CCC(=O)[C@H]3C[C@@H]4COC[C@@H]4N3S(=O)(=O)c3ccc(F)cc3)ncn2)cc1
InChIInChI=1S/C27H26F3N3O4S/c1-27(29,30)19-4-2-17(3-5-19)23-13-21(31-16-32-23)8-11-26(34)24-12-18-14-37-15-25(18)33(24)38(35,36)22-9-6-20(28)7-10-22/h2-7,9-10,13,16,18,24-25H,8,11-12,14-15H2,1H3/t18-,24-,25+/m1/s1
InChIKeyMZTLCMUEHPWBKM-XYHYBEPMSA-N
XLogP4.37
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one with MolForge

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxamide
CID 123687865
1-[(3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 158200892
1-[(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 157347425
(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118019886
1-[(2S,5R)-4-fluoro-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 159814531
1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 149276664
1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 159941530
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methanamine
CID 161179304
1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
CID 123960896
1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 149266470
(3aR,5R,6aS)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide
CID 134474790
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
CID 157312343

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one (CID 159718744) is 1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one is CC(F)(F)c1ccc(-c2cc(CCC(=O)[C@H]3C[C@@H]4COC[C@@H]4N3S(=O)(=O)c3ccc(F)cc3)ncn2)cc1.
What is the InChIKey of 1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one?
The InChIKey is MZTLCMUEHPWBKM-XYHYBEPMSA-N. The full InChI is InChI=1S/C27H26F3N3O4S/c1-27(29,30)19-4-2-17(3-5-19)23-13-21(31-16-32-23)8-11-26(34)24-12-18-14-37-15-25(18)33(24)38(35,36)22-9-6-20(28)7-10-22/h2-7,9-10,13,16,18,24-25H,8,11-12,14-15H2,1H3/t18-,24-,25+/m1/s1.
What are the key properties of 1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one?
1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 545.58 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 159718744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).