(5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one

C27H22F10N2O4S — CID 162653398

IUPAC(5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one
SMILES[2H]C([2H])([2H])N1C(=O)C(F)(F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C27H22F10N2O4S/c1-38-19(13-24(29,30)22(38)41)21(40)39-11-10-23(44(42,43)17-6-4-16(28)5-7-17)18-8-3-15(12-14(18)2-9-20(23)39)25(31,26(32,33)34)27(35,36)37/h3-8,12,19-20H,2,9-11,13H2,1H3/t19-,20+,23+/m0/s1/i1D3
InChIKeyUENBCEQAMCZVQL-LDWVGAECSA-N
MW663.55 g/mol
LogP5.20
Rot. Bonds5

About (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one

(5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one (PubChem CID 162653398) has the molecular formula C27H22F10N2O4S and a molecular weight of 663.55 g/mol. Its IUPAC name is (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one
PubChem CID162653398
Molecular FormulaC27H22F10N2O4S
Molecular Weight663.55 g/mol
Exact Mass663.13
IUPAC Name(5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one
SMILES[2H]C([2H])([2H])N1C(=O)C(F)(F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C27H22F10N2O4S/c1-38-19(13-24(29,30)22(38)41)21(40)39-11-10-23(44(42,43)17-6-4-16(28)5-7-17)18-8-3-15(12-14(18)2-9-20(23)39)25(31,26(32,33)34)27(35,36)37/h3-8,12,19-20H,2,9-11,13H2,1H3/t19-,20+,23+/m0/s1/i1D3
InChIKeyUENBCEQAMCZVQL-LDWVGAECSA-N
XLogP5.20
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one with MolForge

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Related Compounds

(3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
CID 155289164
US10273259, Example 11
CID 122678562
US10273259, Example 13
CID 122678748
US10273259, Example 503
CID 122678785
US10273259, Example 246
CID 122678788
US10273259, Example 220
CID 122678945
US10273259, Example 863
CID 122679209
US10273259, Example 230
CID 145995590
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(2S,4S)-2-methyl-1,1-dioxothian-4-yl]methanone
CID 156018895
(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 162644156
(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-1-(2-hydroxyethyl)pyrrolidin-2-one
CID 162645392
(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one
CID 162646277

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one (CID 162653398) is (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one is [2H]C([2H])([2H])N1C(=O)C(F)(F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one?
The InChIKey is UENBCEQAMCZVQL-LDWVGAECSA-N. The full InChI is InChI=1S/C27H22F10N2O4S/c1-38-19(13-24(29,30)22(38)41)21(40)39-11-10-23(44(42,43)17-6-4-16(28)5-7-17)18-8-3-15(12-14(18)2-9-20(23)39)25(31,26(32,33)34)27(35,36)37/h3-8,12,19-20H,2,9-11,13H2,1H3/t19-,20+,23+/m0/s1/i1D3.
What are the key properties of (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one?
(5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one has a molecular weight of 663.55 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one is sourced from PubChem (CID 162653398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).