bis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline

C166H193F48N25O25S6 — CID 167602687

IUPACbis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline
SMILESCC(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)c1ccc(F)nc1.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)c1ccc(F)nc1.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)c2ccc(F)nc2)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)c2ccc(F)nc2)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)c2ccc(F)nc2)C1.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1ccc(F)nc1.[C-]#[N+]C1CCC(F)(F)CC1
InChIInChI=1S/2C30H36F8N4O5S.C26H27F8N5O3S.2C25H28F8N4O3S.C11H19NO5.C7H9F2N.C6H6F5NS.C6H4FNO/c2*1-28(2,3)47-27(45)41-17-29(4,46)15-22(41)26(44)42(20-6-8-21(9-7-20)48(34,35,36,37)38)24(18-5-10-23(31)39-16-18)25(43)40-19-11-13-30(32,33)14-12-19;1-25(42)12-20(38(14-25)15-35)24(41)39(18-3-5-19(6-4-18)43(30,31,32,33)34)22(16-2-7-21(27)36-13-16)23(40)37-17-8-10-26(28,29)11-9-17;2*1-24(40)12-19(35-14-24)23(39)37(17-3-5-18(6-4-17)41(29,30,31,32)33)21(15-2-7-20(26)34-13-15)22(38)36-16-8-10-25(27,28)11-9-16;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;7-6-2-1-5(4-9)3-8-6/h2*5-10,16,19,22,24,46H,11-15,17H2,1-4H3,(H,40,43);2-7,13,17,20,22,42H,8-12,14H2,1H3,(H,37,40);2*2-7,13,16,19,21,35,40H,8-12,14H2,1H3,(H,36,38);7,16H,5-6H2,1-4H3,(H,13,14);6H,2-5H2;1-4H,12H2;1-4H/t2*22-,24?,29-;20-,22?,25-;2*19-,21?,24-;7-,11-;;;/m111111.../s1
InChIKeyJYLVNXSXHSHNBC-LFHGFCMSSA-N
MW4042.83 g/mol
LogP40.56
Rot. Bonds38

About bis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline

bis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-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 167602687) has the molecular formula C166H193F48N25O25S6 and a molecular weight of 4042.83 g/mol. Its IUPAC name is bis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-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 Namebis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-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 CID167602687
Molecular FormulaC166H193F48N25O25S6
Molecular Weight4042.83 g/mol
Exact Mass4040.22
IUPAC Namebis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline
SMILESCC(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)c1ccc(F)nc1.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)c1ccc(F)nc1.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)c2ccc(F)nc2)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)c2ccc(F)nc2)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)c2ccc(F)nc2)C1.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1ccc(F)nc1.[C-]#[N+]C1CCC(F)(F)CC1
InChIInChI=1S/2C30H36F8N4O5S.C26H27F8N5O3S.2C25H28F8N4O3S.C11H19NO5.C7H9F2N.C6H6F5NS.C6H4FNO/c2*1-28(2,3)47-27(45)41-17-29(4,46)15-22(41)26(44)42(20-6-8-21(9-7-20)48(34,35,36,37)38)24(18-5-10-23(31)39-16-18)25(43)40-19-11-13-30(32,33)14-12-19;1-25(42)12-20(38(14-25)15-35)24(41)39(18-3-5-19(6-4-18)43(30,31,32,33)34)22(16-2-7-21(27)36-13-16)23(40)37-17-8-10-26(28,29)11-9-17;2*1-24(40)12-19(35-14-24)23(39)37(17-3-5-18(6-4-17)41(29,30,31,32)33)21(15-2-7-20(26)34-13-15)22(38)36-16-8-10-25(27,28)11-9-16;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;7-6-2-1-5(4-9)3-8-6/h2*5-10,16,19,22,24,46H,11-15,17H2,1-4H3,(H,40,43);2-7,13,17,20,22,42H,8-12,14H2,1H3,(H,37,40);2*2-7,13,16,19,21,35,40H,8-12,14H2,1H3,(H,36,38);7,16H,5-6H2,1-4H3,(H,13,14);6H,2-5H2;1-4H,12H2;1-4H/t2*22-,24?,29-;20-,22?,25-;2*19-,21?,24-;7-,11-;;;/m111111.../s1
InChIKeyJYLVNXSXHSHNBC-LFHGFCMSSA-N
XLogP40.56
TPSA670.23 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds38
Heavy Atoms270
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004042.83
LogP ≤ 540.56
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

Analyze bis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-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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Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-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 bis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-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 167602687) is bis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-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 bis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-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 bis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-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 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)c1ccc(F)nc1.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)c1ccc(F)nc1.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)c2ccc(F)nc2)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)c2ccc(F)nc2)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)c2ccc(F)nc2)C1.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1ccc(F)nc1.[C-]#[N+]C1CCC(F)(F)CC1.
What is the InChIKey of bis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-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 JYLVNXSXHSHNBC-LFHGFCMSSA-N. The full InChI is InChI=1S/2C30H36F8N4O5S.C26H27F8N5O3S.2C25H28F8N4O3S.C11H19NO5.C7H9F2N.C6H6F5NS.C6H4FNO/c2*1-28(2,3)47-27(45)41-17-29(4,46)15-22(41)26(44)42(20-6-8-21(9-7-20)48(34,35,36,37)38)24(18-5-10-23(31)39-16-18)25(43)40-19-11-13-30(32,33)14-12-19;1-25(42)12-20(38(14-25)15-35)24(41)39(18-3-5-19(6-4-18)43(30,31,32,33)34)22(16-2-7-21(27)36-13-16)23(40)37-17-8-10-26(28,29)11-9-17;2*1-24(40)12-19(35-14-24)23(39)37(17-3-5-18(6-4-17)41(29,30,31,32)33)21(15-2-7-20(26)34-13-15)22(38)36-16-8-10-25(27,28)11-9-16;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;7-6-2-1-5(4-9)3-8-6/h2*5-10,16,19,22,24,46H,11-15,17H2,1-4H3,(H,40,43);2-7,13,17,20,22,42H,8-12,14H2,1H3,(H,37,40);2*2-7,13,16,19,21,35,40H,8-12,14H2,1H3,(H,36,38);7,16H,5-6H2,1-4H3,(H,13,14);6H,2-5H2;1-4H,12H2;1-4H/t2*22-,24?,29-;20-,22?,25-;2*19-,21?,24-;7-,11-;;;/m111111.../s1.
What are the key properties of bis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline?
bis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-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 4042.83 g/mol, XLogP of 40.56, 38 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate);(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;bis((2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide);1,1-difluoro-4-isocyanocyclohexane;6-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 167602687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).