tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline

C137H157F40N22O20S5+ — CID 167539556

IUPACtert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline
SMILESC#[N+]C1CCC(F)(F)CC1.CC(C)(C)OC(=O)N1C[C@](C)(O)C[C@@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1F.CC(C)(C)OC(=O)N1C[C@](C)(O)C[C@@H]1C(=O)O.C[C@@]1(O)C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2F)N(C#N)C1.C[C@@]1(O)C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2F)N(C#N)C1.C[C@]1(O)CN[C@@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2F)C1.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1cccnc1F
InChIInChI=1S/C30H36F8N4O5S.2C26H27F8N5O3S.C25H28F8N4O3S.C11H19NO5.C7H10F2N.C6H6F5NS.C6H4FNO/c1-28(2,3)47-27(45)41-17-29(4,46)16-22(41)26(44)42(19-7-9-20(10-8-19)48(34,35,36,37)38)23(21-6-5-15-39-24(21)31)25(43)40-18-11-13-30(32,33)14-12-18;2*1-25(42)13-20(38(14-25)15-35)24(41)39(17-4-6-18(7-5-17)43(30,31,32,33)34)21(19-3-2-12-36-22(19)27)23(40)37-16-8-10-26(28,29)11-9-16;1-24(40)13-19(35-14-24)23(39)37(16-4-6-17(7-5-16)41(29,30,31,32)33)20(18-3-2-12-34-21(18)26)22(38)36-15-8-10-25(27,28)11-9-15;1-10(2,3)17-9(15)12-6-11(4,16)5-7(12)8(13)14;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;7-6-5(4-9)2-1-3-8-6/h5-10,15,18,22-23,46H,11-14,16-17H2,1-4H3,(H,40,43);2*2-7,12,16,20-21,42H,8-11,13-14H2,1H3,(H,37,40);2-7,12,15,19-20,35,40H,8-11,13-14H2,1H3,(H,36,38);7,16H,5-6H2,1-4H3,(H,13,14);1,6H,2-5H2;1-4H,12H2;1-4H/q;;;;;+1;;/t22-,23?,29-;2*20-,21?,25-;19-,20?,24-;7-,11-;;;/m11111.../s1
InChIKeyAZMCEXDKCMXXBA-GTRQYZFZSA-N
MW3352.15 g/mol
LogP33.39
Rot. Bonds31

About tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline

tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline (PubChem CID 167539556) has the molecular formula C137H157F40N22O20S5+ and a molecular weight of 3352.15 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline
PubChem CID167539556
Molecular FormulaC137H157F40N22O20S5+
Molecular Weight3352.15 g/mol
Exact Mass3349.99
IUPAC Nametert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline
SMILESC#[N+]C1CCC(F)(F)CC1.CC(C)(C)OC(=O)N1C[C@](C)(O)C[C@@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1F.CC(C)(C)OC(=O)N1C[C@](C)(O)C[C@@H]1C(=O)O.C[C@@]1(O)C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2F)N(C#N)C1.C[C@@]1(O)C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2F)N(C#N)C1.C[C@]1(O)CN[C@@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2F)C1.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1cccnc1F
InChIInChI=1S/C30H36F8N4O5S.2C26H27F8N5O3S.C25H28F8N4O3S.C11H19NO5.C7H10F2N.C6H6F5NS.C6H4FNO/c1-28(2,3)47-27(45)41-17-29(4,46)16-22(41)26(44)42(19-7-9-20(10-8-19)48(34,35,36,37)38)23(21-6-5-15-39-24(21)31)25(43)40-18-11-13-30(32,33)14-12-18;2*1-25(42)13-20(38(14-25)15-35)24(41)39(17-4-6-18(7-5-17)43(30,31,32,33)34)21(19-3-2-12-36-22(19)27)23(40)37-16-8-10-26(28,29)11-9-16;1-24(40)13-19(35-14-24)23(39)37(16-4-6-17(7-5-16)41(29,30,31,32)33)20(18-3-2-12-34-21(18)26)22(38)36-15-8-10-25(27,28)11-9-15;1-10(2,3)17-9(15)12-6-11(4,16)5-7(12)8(13)14;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;7-6-5(4-9)2-1-3-8-6/h5-10,15,18,22-23,46H,11-14,16-17H2,1-4H3,(H,40,43);2*2-7,12,16,20-21,42H,8-11,13-14H2,1H3,(H,37,40);2-7,12,15,19-20,35,40H,8-11,13-14H2,1H3,(H,36,38);7,16H,5-6H2,1-4H3,(H,13,14);1,6H,2-5H2;1-4H,12H2;1-4H/q;;;;;+1;;/t22-,23?,29-;2*20-,21?,25-;19-,20?,24-;7-,11-;;;/m11111.../s1
InChIKeyAZMCEXDKCMXXBA-GTRQYZFZSA-N
XLogP33.39
TPSA573.16 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds31
Heavy Atoms224
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003352.15
LogP ≤ 533.39
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline?
The IUPAC name of tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline (CID 167539556) is tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline.
What is the SMILES notation for tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline?
The canonical SMILES for tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline is C#[N+]C1CCC(F)(F)CC1.CC(C)(C)OC(=O)N1C[C@](C)(O)C[C@@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1F.CC(C)(C)OC(=O)N1C[C@](C)(O)C[C@@H]1C(=O)O.C[C@@]1(O)C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2F)N(C#N)C1.C[C@@]1(O)C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2F)N(C#N)C1.C[C@]1(O)CN[C@@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2F)C1.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1cccnc1F.
What is the InChIKey of tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline?
The InChIKey is AZMCEXDKCMXXBA-GTRQYZFZSA-N. The full InChI is InChI=1S/C30H36F8N4O5S.2C26H27F8N5O3S.C25H28F8N4O3S.C11H19NO5.C7H10F2N.C6H6F5NS.C6H4FNO/c1-28(2,3)47-27(45)41-17-29(4,46)16-22(41)26(44)42(19-7-9-20(10-8-19)48(34,35,36,37)38)23(21-6-5-15-39-24(21)31)25(43)40-18-11-13-30(32,33)14-12-18;2*1-25(42)13-20(38(14-25)15-35)24(41)39(17-4-6-18(7-5-17)43(30,31,32,33)34)21(19-3-2-12-36-22(19)27)23(40)37-16-8-10-26(28,29)11-9-16;1-24(40)13-19(35-14-24)23(39)37(16-4-6-17(7-5-16)41(29,30,31,32)33)20(18-3-2-12-34-21(18)26)22(38)36-15-8-10-25(27,28)11-9-15;1-10(2,3)17-9(15)12-6-11(4,16)5-7(12)8(13)14;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;7-6-5(4-9)2-1-3-8-6/h5-10,15,18,22-23,46H,11-14,16-17H2,1-4H3,(H,40,43);2*2-7,12,16,20-21,42H,8-11,13-14H2,1H3,(H,37,40);2-7,12,15,19-20,35,40H,8-11,13-14H2,1H3,(H,36,38);7,16H,5-6H2,1-4H3,(H,13,14);1,6H,2-5H2;1-4H,12H2;1-4H/q;;;;;+1;;/t22-,23?,29-;2*20-,21?,25-;19-,20?,24-;7-,11-;;;/m11111.../s1.
What are the key properties of tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline?
tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline has a molecular weight of 3352.15 g/mol, XLogP of 33.39, 31 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;bis((2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(4,4-difluorocyclohexyl)-methylidyneazanium;2-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline is sourced from PubChem (CID 167539556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).