3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen

C37H74F6N12O4S — CID 164949322

About 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen

3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen (PubChem CID 164949322) has the molecular formula C37H74F6N12O4S and a molecular weight of 897.13 g/mol. Its IUPAC name is 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen
• PubChem CID: 164949322
• Molecular Formula: C37H74F6N12O4S
• Molecular Weight: 897.13 g/mol
• Exact Mass: 896.56
• IUPAC Name: 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen
• SMILES: C.[C-]#[N+]c1cnc2[nH]ccc2c1NC1CCN(C(=O)NCC(F)(F)F)C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(C(=O)NCC(F)(F)F)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H19F3N6O3S.C15H15F3N6O.CH4.18H2/c1-25-17-11-26-19-16(8-10-30(19)34(32,33)15-5-3-2-4-6-15)18(17)28-14-7-9-29(12-14)20(31)27-13-21(22,23)24;1-19-11-6-21-13-10(2-4-20-13)12(11)23-9-3-5-24(7-9)14(25)22-8-15(16,17)18;;;;;;;;;;;;;;;;;;;/h2-6,8,10-11,14H,7,9,12-13H2,(H,26,28)(H,27,31);2,4,6,9H,3,5,7-8H2,(H,22,25)(H2,20,21,23);1H4;18*1H
• InChIKey: AHPFDTHGDVFLQK-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 178.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.13
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen?

The IUPAC name of 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen (CID 164949322) is 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen.

What is the SMILES notation for 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen?

The canonical SMILES for 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen is C.[C-]#[N+]c1cnc2[nH]ccc2c1NC1CCN(C(=O)NCC(F)(F)F)C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(C(=O)NCC(F)(F)F)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen?

The InChIKey is AHPFDTHGDVFLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3S.C15H15F3N6O.CH4.18H2/c1-25-17-11-26-19-16(8-10-30(19)34(32,33)15-5-3-2-4-6-15)18(17)28-14-7-9-29(12-14)20(31)27-13-21(22,23)24;1-19-11-6-21-13-10(2-4-20-13)12(11)23-9-3-5-24(7-9)14(25)22-8-15(16,17)18;;;;;;;;;;;;;;;;;;;/h2-6,8,10-11,14H,7,9,12-13H2,(H,26,28)(H,27,31);2,4,6,9H,3,5,7-8H2,(H,22,25)(H2,20,21,23);1H4;18*1H.

What are the key properties of 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen?

3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen has a molecular weight of 897.13 g/mol, XLogP of 11.52, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;molecular hydrogen is sourced from PubChem (CID 164949322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).