1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride

C85H110ClF3N20O9S2 — CID 165106071

About 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride

1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride (PubChem CID 165106071) has the molecular formula C85H110ClF3N20O9S2 and a molecular weight of 1712.53 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride
• PubChem CID: 165106071
• Molecular Formula: C85H110ClF3N20O9S2
• Molecular Weight: 1712.53 g/mol
• Exact Mass: 1710.78
• IUPAC Name: 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride
• SMILES: CCC(=O)Cl.CO.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CN(C(=O)CC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CN(C(=O)CC)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CN(C(=O)CC)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CNC[C@H]1CC.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H27N5O3S.C21H23N5O2S.C18H20F3N5O.C18H23N5O.C3H5ClO.CH4O.4H2/c1-5-17-15-28(22(30)6-2)16-21(17)27(4)23-19-12-13-29(24(19)26-14-20(23)25-3)33(31,32)18-10-8-7-9-11-18;1-4-15-12-23-14-19(15)25(3)20-17-10-11-26(21(17)24-13-18(20)22-2)29(27,28)16-8-6-5-7-9-16;1-4-11-9-26(15(27)7-18(19,20)21)10-14(11)25(3)16-12-5-6-23-17(12)24-8-13(16)22-2;1-5-12-10-23(16(24)6-2)11-15(12)22(4)17-13-7-8-20-18(13)21-9-14(17)19-3;1-2-3(4)5;1-2;;;;/h7-14,17,21H,5-6,15-16H2,1-2,4H3;5-11,13,15,19,23H,4,12,14H2,1,3H3;5-6,8,11,14H,4,7,9-10H2,1,3H3,(H,23,24);7-9,12,15H,5-6,10-11H2,1-2,4H3,(H,20,21);2H2,1H3;2H,1H3;4*1H/t17-,21?;15-,19?;11-,14?;12-,15?;;;;;;/m1111....../s1
• InChIKey: ZDMXZSBASDWDBH-QEIKQCIFSA-N
• XLogP: 15.86
• TPSA: 301.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1712.53
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride?

The IUPAC name of 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride (CID 165106071) is 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride.

What is the SMILES notation for 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride?

The canonical SMILES for 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride is CCC(=O)Cl.CO.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CN(C(=O)CC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CN(C(=O)CC)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CN(C(=O)CC)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CNC[C@H]1CC.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride?

The InChIKey is ZDMXZSBASDWDBH-QEIKQCIFSA-N. The full InChI is InChI=1S/C24H27N5O3S.C21H23N5O2S.C18H20F3N5O.C18H23N5O.C3H5ClO.CH4O.4H2/c1-5-17-15-28(22(30)6-2)16-21(17)27(4)23-19-12-13-29(24(19)26-14-20(23)25-3)33(31,32)18-10-8-7-9-11-18;1-4-15-12-23-14-19(15)25(3)20-17-10-11-26(21(17)24-13-18(20)22-2)29(27,28)16-8-6-5-7-9-16;1-4-11-9-26(15(27)7-18(19,20)21)10-14(11)25(3)16-12-5-6-23-17(12)24-8-13(16)22-2;1-5-12-10-23(16(24)6-2)11-15(12)22(4)17-13-7-8-20-18(13)21-9-14(17)19-3;1-2-3(4)5;1-2;;;;/h7-14,17,21H,5-6,15-16H2,1-2,4H3;5-11,13,15,19,23H,4,12,14H2,1,3H3;5-6,8,11,14H,4,7,9-10H2,1,3H3,(H,23,24);7-9,12,15H,5-6,10-11H2,1-2,4H3,(H,20,21);2H2,1H3;2H,1H3;4*1H/t17-,21?;15-,19?;11-,14?;12-,15?;;;;;;/m1111....../s1.

What are the key properties of 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride?

1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride has a molecular weight of 1712.53 g/mol, XLogP of 15.86, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-[(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]propan-1-one;1-[(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;methanol;molecular hydrogen;propanoyl chloride is sourced from PubChem (CID 165106071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).