cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C61H87N11O10S2 — CID 161486565

About cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 161486565) has the molecular formula C61H87N11O10S2 and a molecular weight of 1198.57 g/mol. Its IUPAC name is cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 161486565
• Molecular Formula: C61H87N11O10S2
• Molecular Weight: 1198.57 g/mol
• Exact Mass: 1197.61
• IUPAC Name: cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CCC[C@@H]1CCC[C@H](Nc2c(C(=O)OC(C)C)cnc3[nH]ccc23)C1.CNS(=O)(=O)CC1CCC(N(C)c2c(C(=O)OCC3CC3)cnc3[nH]ccc23)CC1.CNS(=O)(=O)CC1CCC(Nc2c(C(=O)OCC3CC3)cnc3[nH]ccc23)CC1
• InChI: InChI=1S/C21H30N4O4S.C20H28N4O4S.C20H29N3O2/c1-22-30(27,28)13-15-5-7-16(8-6-15)25(2)19-17-9-10-23-20(17)24-11-18(19)21(26)29-12-14-3-4-14;1-21-29(26,27)12-14-4-6-15(7-5-14)24-18-16-8-9-22-19(16)23-10-17(18)20(25)28-11-13-2-3-13;1-4-6-14-7-5-8-15(11-14)23-18-16-9-10-21-19(16)22-12-17(18)20(24)25-13(2)3/h9-11,14-16,22H,3-8,12-13H2,1-2H3,(H,23,24);8-10,13-15,21H,2-7,11-12H2,1H3,(H2,22,23,24);9-10,12-15H,4-8,11H2,1-3H3,(H2,21,22,23)/t;;14-,15+/m..1/s1
• InChIKey: WFAYFOYUKJUQPZ-RAAGPRKSSA-N
• XLogP: 10.22
• TPSA: 284.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1198.57
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 161486565) is cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCC[C@@H]1CCC[C@H](Nc2c(C(=O)OC(C)C)cnc3[nH]ccc23)C1.CNS(=O)(=O)CC1CCC(N(C)c2c(C(=O)OCC3CC3)cnc3[nH]ccc23)CC1.CNS(=O)(=O)CC1CCC(Nc2c(C(=O)OCC3CC3)cnc3[nH]ccc23)CC1.

What is the InChIKey of cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is WFAYFOYUKJUQPZ-RAAGPRKSSA-N. The full InChI is InChI=1S/C21H30N4O4S.C20H28N4O4S.C20H29N3O2/c1-22-30(27,28)13-15-5-7-16(8-6-15)25(2)19-17-9-10-23-20(17)24-11-18(19)21(26)29-12-14-3-4-14;1-21-29(26,27)12-14-4-6-15(7-5-14)24-18-16-8-9-22-19(16)23-10-17(18)20(25)28-11-13-2-3-13;1-4-6-14-7-5-8-15(11-14)23-18-16-9-10-21-19(16)22-12-17(18)20(24)25-13(2)3/h9-11,14-16,22H,3-8,12-13H2,1-2H3,(H,23,24);8-10,13-15,21H,2-7,11-12H2,1H3,(H2,22,23,24);9-10,12-15H,4-8,11H2,1-3H3,(H2,21,22,23)/t;;14-,15+/m..1/s1.

What are the key properties of cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1198.57 g/mol, XLogP of 10.22, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;cyclopropylmethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 161486565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).