tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid

C84H90F6N18O19S2 — CID 167572834

About tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid

tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 167572834) has the molecular formula C84H90F6N18O19S2 and a molecular weight of 1833.87 g/mol. Its IUPAC name is tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid
• PubChem CID: 167572834
• Molecular Formula: C84H90F6N18O19S2
• Molecular Weight: 1833.87 g/mol
• Exact Mass: 1832.60
• IUPAC Name: tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)NC1=O.Cc1cc(C(F)(F)F)cc(N2C(=O)NC[C@H]2C(=O)N(C)c2ccc3c(n2)CC=C3)n1.Cc1ccc(S(=O)(=O)n2ccc3ccc(N(C)C(=O)[C@@H]4CN(C(=O)OC(C)(C)C)C(=O)N4)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3ccc(N(C)C(=O)[C@@H]4CN(C(=O)OC(C)(C)C)C(=O)N4c4cc(C(F)(F)F)cc(C)n4)nc32)cc1
• InChI: InChI=1S/C31H31F3N6O6S.C24H27N5O6S.C20H18F3N5O2.C9H14N2O5/c1-18-7-10-22(11-8-18)47(44,45)39-14-13-20-9-12-24(36-26(20)39)37(6)27(41)23-17-38(29(43)46-30(3,4)5)28(42)40(23)25-16-21(31(32,33)34)15-19(2)35-25;1-15-6-9-17(10-7-15)36(33,34)29-13-12-16-8-11-19(26-20(16)29)27(5)21(30)18-14-28(22(31)25-18)23(32)35-24(2,3)4;1-11-8-13(20(21,22)23)9-17(25-11)28-15(10-24-19(28)30)18(29)27(2)16-7-6-12-4-3-5-14(12)26-16;1-9(2,3)16-8(15)11-4-5(6(12)13)10-7(11)14/h7-16,23H,17H2,1-6H3;6-13,18H,14H2,1-5H3,(H,25,31);3-4,6-9,15H,5,10H2,1-2H3,(H,24,30);5H,4H2,1-3H3,(H,10,14)(H,12,13)/t23-;18-;15-;5-/m0000/s1
• InChIKey: GDGVHEAIRKOBNS-PEIDHFMKSA-N
• XLogP: 11.72
• TPSA: 440.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1833.87
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid?

The IUPAC name of tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid (CID 167572834) is tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid.

What is the SMILES notation for tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid?

The canonical SMILES for tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)NC1=O.Cc1cc(C(F)(F)F)cc(N2C(=O)NC[C@H]2C(=O)N(C)c2ccc3c(n2)CC=C3)n1.Cc1ccc(S(=O)(=O)n2ccc3ccc(N(C)C(=O)[C@@H]4CN(C(=O)OC(C)(C)C)C(=O)N4)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3ccc(N(C)C(=O)[C@@H]4CN(C(=O)OC(C)(C)C)C(=O)N4c4cc(C(F)(F)F)cc(C)n4)nc32)cc1.

What is the InChIKey of tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid?

The InChIKey is GDGVHEAIRKOBNS-PEIDHFMKSA-N. The full InChI is InChI=1S/C31H31F3N6O6S.C24H27N5O6S.C20H18F3N5O2.C9H14N2O5/c1-18-7-10-22(11-8-18)47(44,45)39-14-13-20-9-12-24(36-26(20)39)37(6)27(41)23-17-38(29(43)46-30(3,4)5)28(42)40(23)25-16-21(31(32,33)34)15-19(2)35-25;1-15-6-9-17(10-7-15)36(33,34)29-13-12-16-8-11-19(26-20(16)29)27(5)21(30)18-14-28(22(31)25-18)23(32)35-24(2,3)4;1-11-8-13(20(21,22)23)9-17(25-11)28-15(10-24-19(28)30)18(29)27(2)16-7-6-12-4-3-5-14(12)26-16;1-9(2,3)16-8(15)11-4-5(6(12)13)10-7(11)14/h7-16,23H,17H2,1-6H3;6-13,18H,14H2,1-5H3,(H,25,31);3-4,6-9,15H,5,10H2,1-2H3,(H,24,30);5H,4H2,1-3H3,(H,10,14)(H,12,13)/t23-;18-;15-;5-/m0000/s1.

What are the key properties of tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid?

tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 1833.87 g/mol, XLogP of 11.72, 13 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 167572834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).