tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C84H107F3N18O12 — CID 167589566

About tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 167589566) has the molecular formula C84H107F3N18O12 and a molecular weight of 1617.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 167589566
• Molecular Formula: C84H107F3N18O12
• Molecular Weight: 1617.89 g/mol
• Exact Mass: 1616.83
• IUPAC Name: tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CN(C(=O)[C@@H]1CCCN1)c1ccc2ccn(C)c2n1.CN(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc2ccn(C)c2n1.Cc1cc(C(F)(F)F)c(C#N)c(N2CCC[C@H]2C(=O)N(C)c2ccc3ccn(C)c3n2)n1.Cn1ccc2ccc(CC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc21
• InChI: InChI=1S/C22H21F3N6O.C19H26N4O3.C19H25N3O3.C14H18N4O.C10H17NO4/c1-13-11-16(22(23,24)25)15(12-26)20(27-13)31-9-4-5-17(31)21(32)30(3)18-7-6-14-8-10-29(2)19(14)28-18;1-19(2,3)26-18(25)23-11-6-7-14(23)17(24)22(5)15-9-8-13-10-12-21(4)16(13)20-15;1-19(2,3)25-18(24)22-10-5-6-15(22)16(23)12-14-8-7-13-9-11-21(4)17(13)20-14;1-17-9-7-10-5-6-12(16-13(10)17)18(2)14(19)11-4-3-8-15-11;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h6-8,10-11,17H,4-5,9H2,1-3H3;8-10,12,14H,6-7,11H2,1-5H3;7-9,11,15H,5-6,10,12H2,1-4H3;5-7,9,11,15H,3-4,8H2,1-2H3;7H,4-6H2,1-3H3,(H,12,13)/t17-;14-;15-;11-;7-/m00000/s1
• InChIKey: IGGPCXMTARAJCR-XYRJAGHTSA-N
• XLogP: 12.58
• TPSA: 327.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.89
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 167589566) is tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CN(C(=O)[C@@H]1CCCN1)c1ccc2ccn(C)c2n1.CN(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc2ccn(C)c2n1.Cc1cc(C(F)(F)F)c(C#N)c(N2CCC[C@H]2C(=O)N(C)c2ccc3ccn(C)c3n2)n1.Cn1ccc2ccc(CC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc21.

What is the InChIKey of tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is IGGPCXMTARAJCR-XYRJAGHTSA-N. The full InChI is InChI=1S/C22H21F3N6O.C19H26N4O3.C19H25N3O3.C14H18N4O.C10H17NO4/c1-13-11-16(22(23,24)25)15(12-26)20(27-13)31-9-4-5-17(31)21(32)30(3)18-7-6-14-8-10-29(2)19(14)28-18;1-19(2,3)26-18(25)23-11-6-7-14(23)17(24)22(5)15-9-8-13-10-12-21(4)16(13)20-15;1-19(2,3)25-18(24)22-10-5-6-15(22)16(23)12-14-8-7-13-9-11-21(4)17(13)20-14;1-17-9-7-10-5-6-12(16-13(10)17)18(2)14(19)11-4-3-8-15-11;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h6-8,10-11,17H,4-5,9H2,1-3H3;8-10,12,14H,6-7,11H2,1-5H3;7-9,11,15H,5-6,10,12H2,1-4H3;5-7,9,11,15H,3-4,8H2,1-2H3;7H,4-6H2,1-3H3,(H,12,13)/t17-;14-;15-;11-;7-/m00000/s1.

What are the key properties of tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1617.89 g/mol, XLogP of 12.58, 11 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167589566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).