1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen

C66H82F6N18O7S2 — CID 165061523

About 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen

1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen (PubChem CID 165061523) has the molecular formula C66H82F6N18O7S2 and a molecular weight of 1417.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen
• PubChem CID: 165061523
• Molecular Formula: C66H82F6N18O7S2
• Molecular Weight: 1417.62 g/mol
• Exact Mass: 1416.60
• IUPAC Name: 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen
• SMILES: CCN.CO.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CN(C(=O)NCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CN(C(=O)NCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CNC[C@H]1CC.[H][H]
• InChI: InChI=1S/C24H25F3N6O3S.C21H23N5O2S.C18H21F3N6O.C2H7N.CH4O.H2/c1-4-16-13-32(23(34)30-15-24(25,26)27)14-20(16)31(3)21-18-10-11-33(22(18)29-12-19(21)28-2)37(35,36)17-8-6-5-7-9-17;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;1-4-11-8-27(17(28)25-10-18(19,20)21)9-14(11)26(3)15-12-5-6-23-16(12)24-7-13(15)22-2;1-2-3;1-2;/h5-12,16,20H,4,13-15H2,1,3H3,(H,30,34);5-11,13,15,19,23H,4,12,14H2,1,3H3;5-7,11,14H,4,8-10H2,1,3H3,(H,23,24)(H,25,28);2-3H2,1H3;2H,1H3;1H/t16-,20?;15-,19?;11-,14?;;;/m111.../s1
• InChIKey: RHCGMFDKBIMPBC-YKRCBWOSSA-N
• XLogP: 10.85
• TPSA: 278.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1417.62
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen?

The IUPAC name of 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen (CID 165061523) is 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen.

What is the SMILES notation for 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen?

The canonical SMILES for 1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen is CCN.CO.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CN(C(=O)NCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CN(C(=O)NCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CNC[C@H]1CC.[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;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen?

The InChIKey is RHCGMFDKBIMPBC-YKRCBWOSSA-N. The full InChI is InChI=1S/C24H25F3N6O3S.C21H23N5O2S.C18H21F3N6O.C2H7N.CH4O.H2/c1-4-16-13-32(23(34)30-15-24(25,26)27)14-20(16)31(3)21-18-10-11-33(22(18)29-12-19(21)28-2)37(35,36)17-8-6-5-7-9-17;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;1-4-11-8-27(17(28)25-10-18(19,20)21)9-14(11)26(3)15-12-5-6-23-16(12)24-7-13(15)22-2;1-2-3;1-2;/h5-12,16,20H,4,13-15H2,1,3H3,(H,30,34);5-11,13,15,19,23H,4,12,14H2,1,3H3;5-7,11,14H,4,8-10H2,1,3H3,(H,23,24)(H,25,28);2-3H2,1H3;2H,1H3;1H/t16-,20?;15-,19?;11-,14?;;;/m111.../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;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen?

1-(benzenesulfonyl)-N-[(4R)-4-ethylpyrrolidin-3-yl]-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen has a molecular weight of 1417.62 g/mol, XLogP of 10.85, 15 rotatable bonds, 6 hydrogen bond donors, and 17 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;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethanamine;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen is sourced from PubChem (CID 165061523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).