tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline

C135H145F32N17O17S4 — CID 167689723

IUPACtert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline
SMILESCC(C)(C)OC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.CC(C)(C)OC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)O.N#CN1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=C(NC1CCC(F)(F)CC1)C(c1cncc(F)c1)N(C(=O)[C@H]1C[C@H](OCc2ccccc2)CN1)c1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1cncc(F)c1.[C-]#[N+]C1CCC(F)(F)CC1
InChIInChI=1S/C36H40F8N4O5S.C32H31F8N5O3S.C31H32F8N4O3S.C17H23NO5.C7H9F2N.C6H6F5NS.C6H4FNO/c1-35(2,3)53-34(51)47-21-28(52-22-23-7-5-4-6-8-23)18-30(47)33(50)48(27-9-11-29(12-10-27)54(40,41,42,43)44)31(24-17-25(37)20-45-19-24)32(49)46-26-13-15-36(38,39)16-14-26;33-23-14-22(16-42-17-23)29(30(46)43-24-10-12-32(34,35)13-11-24)45(25-6-8-27(9-7-25)49(36,37,38,39)40)31(47)28-15-26(18-44(28)20-41)48-19-21-4-2-1-3-5-21;32-22-14-21(16-40-17-22)28(29(44)42-23-10-12-31(33,34)13-11-23)43(24-6-8-26(9-7-24)47(35,36,37,38)39)30(45)27-15-25(18-41-27)46-19-20-4-2-1-3-5-20;1-17(2,3)23-16(21)18-10-13(9-14(18)15(19)20)22-11-12-7-5-4-6-8-12;1-10-6-2-4-7(8,9)5-3-6;7-13(8,9,10,11)6-3-1-5(12)2-4-6;7-6-1-5(4-9)2-8-3-6/h4-12,17,19-20,26,28,30-31H,13-16,18,21-22H2,1-3H3,(H,46,49);1-9,14,16-17,24,26,28-29H,10-13,15,18-19H2,(H,43,46);1-9,14,16-17,23,25,27-28,41H,10-13,15,18-19H2,(H,42,44);4-8,13-14H,9-11H2,1-3H3,(H,19,20);6H,2-5H2;1-4H,12H2;1-4H/t28-,30+,31?;26-,28+,29?;25-,27+,28?;13-,14+;;;/m0000.../s1
InChIKeyWSZMSSSYTHZKHP-MZYWOZQUSA-N
MW3013.95 g/mol
LogP34.73
Rot. Bonds36

About tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline

tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline (PubChem CID 167689723) has the molecular formula C135H145F32N17O17S4 and a molecular weight of 3013.95 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline
PubChem CID167689723
Molecular FormulaC135H145F32N17O17S4
Molecular Weight3013.95 g/mol
Exact Mass3011.94
IUPAC Nametert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline
SMILESCC(C)(C)OC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.CC(C)(C)OC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)O.N#CN1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=C(NC1CCC(F)(F)CC1)C(c1cncc(F)c1)N(C(=O)[C@H]1C[C@H](OCc2ccccc2)CN1)c1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1cncc(F)c1.[C-]#[N+]C1CCC(F)(F)CC1
InChIInChI=1S/C36H40F8N4O5S.C32H31F8N5O3S.C31H32F8N4O3S.C17H23NO5.C7H9F2N.C6H6F5NS.C6H4FNO/c1-35(2,3)53-34(51)47-21-28(52-22-23-7-5-4-6-8-23)18-30(47)33(50)48(27-9-11-29(12-10-27)54(40,41,42,43)44)31(24-17-25(37)20-45-19-24)32(49)46-26-13-15-36(38,39)16-14-26;33-23-14-22(16-42-17-23)29(30(46)43-24-10-12-32(34,35)13-11-24)45(25-6-8-27(9-7-25)49(36,37,38,39)40)31(47)28-15-26(18-44(28)20-41)48-19-21-4-2-1-3-5-21;32-22-14-21(16-40-17-22)28(29(44)42-23-10-12-31(33,34)13-11-23)43(24-6-8-26(9-7-24)47(35,36,37,38)39)30(45)27-15-25(18-41-27)46-19-20-4-2-1-3-5-20;1-17(2,3)23-16(21)18-10-13(9-14(18)15(19)20)22-11-12-7-5-4-6-8-12;1-10-6-2-4-7(8,9)5-3-6;7-13(8,9,10,11)6-3-1-5(12)2-4-6;7-6-1-5(4-9)2-8-3-6/h4-12,17,19-20,26,28,30-31H,13-16,18,21-22H2,1-3H3,(H,46,49);1-9,14,16-17,24,26,28-29H,10-13,15,18-19H2,(H,43,46);1-9,14,16-17,23,25,27-28,41H,10-13,15,18-19H2,(H,42,44);4-8,13-14H,9-11H2,1-3H3,(H,19,20);6H,2-5H2;1-4H,12H2;1-4H/t28-,30+,31?;26-,28+,29?;25-,27+,28?;13-,14+;;;/m0000.../s1
InChIKeyWSZMSSSYTHZKHP-MZYWOZQUSA-N
XLogP34.73
TPSA419.60 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003013.95
LogP ≤ 534.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline with MolForge

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Launch Full Analysis

Related Compounds

(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 156892986
bis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline
CID 167668382
tert-butyl (2R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4,4-difluoro-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4,4-difluoro-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(1S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;pyridine-3-carbaldehyde
CID 167542008
2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 167695380
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid
CID 167644846
(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 166040450
(2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 166040808
4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide
CID 156893262
(2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 166040341
(2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide
CID 156892930
1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-3-carboxamide
CID 156894426
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 166040188

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline?
The IUPAC name of tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline (CID 167689723) is tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline.
What is the SMILES notation for tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline?
The canonical SMILES for tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline is CC(C)(C)OC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.CC(C)(C)OC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)O.N#CN1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=C(NC1CCC(F)(F)CC1)C(c1cncc(F)c1)N(C(=O)[C@H]1C[C@H](OCc2ccccc2)CN1)c1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1cncc(F)c1.[C-]#[N+]C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline?
The InChIKey is WSZMSSSYTHZKHP-MZYWOZQUSA-N. The full InChI is InChI=1S/C36H40F8N4O5S.C32H31F8N5O3S.C31H32F8N4O3S.C17H23NO5.C7H9F2N.C6H6F5NS.C6H4FNO/c1-35(2,3)53-34(51)47-21-28(52-22-23-7-5-4-6-8-23)18-30(47)33(50)48(27-9-11-29(12-10-27)54(40,41,42,43)44)31(24-17-25(37)20-45-19-24)32(49)46-26-13-15-36(38,39)16-14-26;33-23-14-22(16-42-17-23)29(30(46)43-24-10-12-32(34,35)13-11-24)45(25-6-8-27(9-7-25)49(36,37,38,39)40)31(47)28-15-26(18-44(28)20-41)48-19-21-4-2-1-3-5-21;32-22-14-21(16-40-17-22)28(29(44)42-23-10-12-31(33,34)13-11-23)43(24-6-8-26(9-7-24)47(35,36,37,38)39)30(45)27-15-25(18-41-27)46-19-20-4-2-1-3-5-20;1-17(2,3)23-16(21)18-10-13(9-14(18)15(19)20)22-11-12-7-5-4-6-8-12;1-10-6-2-4-7(8,9)5-3-6;7-13(8,9,10,11)6-3-1-5(12)2-4-6;7-6-1-5(4-9)2-8-3-6/h4-12,17,19-20,26,28,30-31H,13-16,18,21-22H2,1-3H3,(H,46,49);1-9,14,16-17,24,26,28-29H,10-13,15,18-19H2,(H,43,46);1-9,14,16-17,23,25,27-28,41H,10-13,15,18-19H2,(H,42,44);4-8,13-14H,9-11H2,1-3H3,(H,19,20);6H,2-5H2;1-4H,12H2;1-4H/t28-,30+,31?;26-,28+,29?;25-,27+,28?;13-,14+;;;/m0000.../s1.
What are the key properties of tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline?
tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline has a molecular weight of 3013.95 g/mol, XLogP of 34.73, 36 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline is sourced from PubChem (CID 167689723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).