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

C108H118F36N16O13S4 — CID 167542008

About 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

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 (PubChem CID 167542008) has the molecular formula C108H118F36N16O13S4 and a molecular weight of 2660.43 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167542008
• Molecular Formula: C108H118F36N16O13S4
• Molecular Weight: 2660.43 g/mol
• Exact Mass: 2658.74
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)C1CC(F)(F)C[C@@H]1C(=O)O.CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1.N#CN1CC(F)(F)C[C@@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=C(NC1CCC(F)(F)CC1)C(c1cccnc1)N(C(=O)[C@H]1CC(F)(F)CN1)c1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1cccnc1.[C-]#[N+]C1CCC(F)(F)CC1
• InChI: InChI=1S/C29H33F9N4O4S.C25H24F9N5O2S.C24H25F9N4O2S.C11H16F2O4.C7H9F2N.C6H6F5NS.C6H5NO/c1-27(2,3)46-26(45)41-17-29(32,33)15-22(41)25(44)42(20-6-8-21(9-7-20)47(34,35,36,37)38)23(18-5-4-14-39-16-18)24(43)40-19-10-12-28(30,31)13-11-19;26-24(27)9-7-17(8-10-24)37-22(40)21(16-2-1-11-36-13-16)39(23(41)20-12-25(28,29)14-38(20)15-35)18-3-5-19(6-4-18)42(30,31,32,33)34;25-23(26)9-7-16(8-10-23)36-21(38)20(15-2-1-11-34-13-15)37(22(39)19-12-24(27,28)14-35-19)17-3-5-18(6-4-17)40(29,30,31,32)33;1-10(2,3)17-9(16)7-5-11(12,13)4-6(7)8(14)15;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;8-5-6-2-1-3-7-4-6/h4-9,14,16,19,22-23H,10-13,15,17H2,1-3H3,(H,40,43);1-6,11,13,17,20-21H,7-10,12,14H2,(H,37,40);1-6,11,13,16,19-20,35H,7-10,12,14H2,(H,36,38);6-7H,4-5H2,1-3H3,(H,14,15);6H,2-5H2;1-4H,12H2;1-5H/t22-,23?;20-,21?;19-,20?;6-,7?;;;/m1110.../s1
• InChIKey: BHVQAUKPUPKCIJ-SSVWWPEMSA-N
• XLogP: 30.73
• TPSA: 379.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2660.43
LogP ≤ 5	30.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)C1CC(F)(F)C[C@@H]1C(=O)O.CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1.N#CN1CC(F)(F)C[C@@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=C(NC1CCC(F)(F)CC1)C(c1cccnc1)N(C(=O)[C@H]1CC(F)(F)CN1)c1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1cccnc1.[C-]#[N+]C1CCC(F)(F)CC1.

What is the InChIKey of 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?

The InChIKey is BHVQAUKPUPKCIJ-SSVWWPEMSA-N. The full InChI is InChI=1S/C29H33F9N4O4S.C25H24F9N5O2S.C24H25F9N4O2S.C11H16F2O4.C7H9F2N.C6H6F5NS.C6H5NO/c1-27(2,3)46-26(45)41-17-29(32,33)15-22(41)25(44)42(20-6-8-21(9-7-20)47(34,35,36,37)38)23(18-5-4-14-39-16-18)24(43)40-19-10-12-28(30,31)13-11-19;26-24(27)9-7-17(8-10-24)37-22(40)21(16-2-1-11-36-13-16)39(23(41)20-12-25(28,29)14-38(20)15-35)18-3-5-19(6-4-18)42(30,31,32,33)34;25-23(26)9-7-16(8-10-23)36-21(38)20(15-2-1-11-34-13-15)37(22(39)19-12-24(27,28)14-35-19)17-3-5-18(6-4-17)40(29,30,31,32)33;1-10(2,3)17-9(16)7-5-11(12,13)4-6(7)8(14)15;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;8-5-6-2-1-3-7-4-6/h4-9,14,16,19,22-23H,10-13,15,17H2,1-3H3,(H,40,43);1-6,11,13,17,20-21H,7-10,12,14H2,(H,37,40);1-6,11,13,16,19-20,35H,7-10,12,14H2,(H,36,38);6-7H,4-5H2,1-3H3,(H,14,15);6H,2-5H2;1-4H,12H2;1-5H/t22-,23?;20-,21?;19-,20?;6-,7?;;;/m1110.../s1.

What are the key properties of 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?

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 has a molecular weight of 2660.43 g/mol, XLogP of 30.73, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167542008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).