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

C111H121F40N17O17S4 — CID 167608850

IUPACtert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;4-(pentafluoro-λ6-sulfanyl)aniline
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC(F)F)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](OC(F)F)C[C@@H]1C(=O)O.N#CN1C[C@@H](OC(F)F)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](OC(F)F)CN1)c1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1cncc(F)c1.[C-]#[N+]C1CCC(F)(F)CC1
InChIInChI=1S/C30H34F10N4O5S.C26H25F10N5O3S.C25H26F10N4O3S.C11H17F2NO5.C7H9F2N.C6H6F5NS.C6H4FNO/c1-29(2,3)49-28(47)43-16-21(48-27(32)33)13-23(43)26(46)44(20-4-6-22(7-5-20)50(36,37,38,39)40)24(17-12-18(31)15-41-14-17)25(45)42-19-8-10-30(34,35)11-9-19;27-16-9-15(11-38-12-16)22(23(42)39-17-5-7-26(30,31)8-6-17)41(18-1-3-20(4-2-18)45(32,33,34,35)36)24(43)21-10-19(44-25(28)29)13-40(21)14-37;26-15-9-14(11-36-12-15)21(22(40)38-16-5-7-25(29,30)8-6-16)39(23(41)20-10-18(13-37-20)42-24(27)28)17-1-3-19(4-2-17)43(31,32,33,34)35;1-11(2,3)19-10(17)14-5-6(18-9(12)13)4-7(14)8(15)16;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/h4-7,12,14-15,19,21,23-24,27H,8-11,13,16H2,1-3H3,(H,42,45);1-4,9,11-12,17,19,21-22,25H,5-8,10,13H2,(H,39,42);1-4,9,11-12,16,18,20-21,24,37H,5-8,10,13H2,(H,38,40);6-7,9H,4-5H2,1-3H3,(H,15,16);6H,2-5H2;1-4H,12H2;1-4H/t21-,23+,24?;19-,21+,22?;18-,20+,21?;6-,7+;;;/m0000.../s1
InChIKeyKTHKBNRBJSLXQG-PDKODPQHSA-N
MW2853.48 g/mol
LogP30.82
Rot. Bonds32

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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;4-(pentafluoro-λ6-sulfanyl)aniline (PubChem CID 167608850) has the molecular formula C111H121F40N17O17S4 and a molecular weight of 2853.48 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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;4-(pentafluoro-λ6-sulfanyl)aniline
PubChem CID167608850
Molecular FormulaC111H121F40N17O17S4
Molecular Weight2853.48 g/mol
Exact Mass2851.74
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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;4-(pentafluoro-λ6-sulfanyl)aniline
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC(F)F)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](OC(F)F)C[C@@H]1C(=O)O.N#CN1C[C@@H](OC(F)F)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](OC(F)F)CN1)c1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1cncc(F)c1.[C-]#[N+]C1CCC(F)(F)CC1
InChIInChI=1S/C30H34F10N4O5S.C26H25F10N5O3S.C25H26F10N4O3S.C11H17F2NO5.C7H9F2N.C6H6F5NS.C6H4FNO/c1-29(2,3)49-28(47)43-16-21(48-27(32)33)13-23(43)26(46)44(20-4-6-22(7-5-20)50(36,37,38,39)40)24(17-12-18(31)15-41-14-17)25(45)42-19-8-10-30(34,35)11-9-19;27-16-9-15(11-38-12-16)22(23(42)39-17-5-7-26(30,31)8-6-17)41(18-1-3-20(4-2-18)45(32,33,34,35)36)24(43)21-10-19(44-25(28)29)13-40(21)14-37;26-15-9-14(11-36-12-15)21(22(40)38-16-5-7-25(29,30)8-6-16)39(23(41)20-10-18(13-37-20)42-24(27)28)17-1-3-19(4-2-17)43(31,32,33,34)35;1-11(2,3)19-10(17)14-5-6(18-9(12)13)4-7(14)8(15)16;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/h4-7,12,14-15,19,21,23-24,27H,8-11,13,16H2,1-3H3,(H,42,45);1-4,9,11-12,17,19,21-22,25H,5-8,10,13H2,(H,39,42);1-4,9,11-12,16,18,20-21,24,37H,5-8,10,13H2,(H,38,40);6-7,9H,4-5H2,1-3H3,(H,15,16);6H,2-5H2;1-4H,12H2;1-4H/t21-,23+,24?;19-,21+,22?;18-,20+,21?;6-,7+;;;/m0000.../s1
InChIKeyKTHKBNRBJSLXQG-PDKODPQHSA-N
XLogP30.82
TPSA419.60 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002853.48
LogP ≤ 530.82
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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;4-(pentafluoro-λ6-sulfanyl)aniline with MolForge

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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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;4-(pentafluoro-λ6-sulfanyl)aniline (CID 167608850) 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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;4-(pentafluoro-λ6-sulfanyl)aniline is CC(C)(C)OC(=O)N1C[C@@H](OC(F)F)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](OC(F)F)C[C@@H]1C(=O)O.N#CN1C[C@@H](OC(F)F)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](OC(F)F)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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;4-(pentafluoro-λ6-sulfanyl)aniline?
The InChIKey is KTHKBNRBJSLXQG-PDKODPQHSA-N. The full InChI is InChI=1S/C30H34F10N4O5S.C26H25F10N5O3S.C25H26F10N4O3S.C11H17F2NO5.C7H9F2N.C6H6F5NS.C6H4FNO/c1-29(2,3)49-28(47)43-16-21(48-27(32)33)13-23(43)26(46)44(20-4-6-22(7-5-20)50(36,37,38,39)40)24(17-12-18(31)15-41-14-17)25(45)42-19-8-10-30(34,35)11-9-19;27-16-9-15(11-38-12-16)22(23(42)39-17-5-7-26(30,31)8-6-17)41(18-1-3-20(4-2-18)45(32,33,34,35)36)24(43)21-10-19(44-25(28)29)13-40(21)14-37;26-15-9-14(11-36-12-15)21(22(40)38-16-5-7-25(29,30)8-6-16)39(23(41)20-10-18(13-37-20)42-24(27)28)17-1-3-19(4-2-17)43(31,32,33,34)35;1-11(2,3)19-10(17)14-5-6(18-9(12)13)4-7(14)8(15)16;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/h4-7,12,14-15,19,21,23-24,27H,8-11,13,16H2,1-3H3,(H,42,45);1-4,9,11-12,17,19,21-22,25H,5-8,10,13H2,(H,39,42);1-4,9,11-12,16,18,20-21,24,37H,5-8,10,13H2,(H,38,40);6-7,9H,4-5H2,1-3H3,(H,15,16);6H,2-5H2;1-4H,12H2;1-4H/t21-,23+,24?;19-,21+,22?;18-,20+,21?;6-,7+;;;/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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;4-(pentafluoro-λ6-sulfanyl)aniline has a molecular weight of 2853.48 g/mol, XLogP of 30.82, 32 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-(difluoromethoxy)pyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-(difluoromethoxy)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4S)-4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-fluoropyridine-3-carbaldehyde;4-(pentafluoro-λ6-sulfanyl)aniline is sourced from PubChem (CID 167608850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).