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

C64H72ClF9N18O8S2 — CID 165019708

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

(3R,4R)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen (PubChem CID 165019708) has the molecular formula C64H72ClF9N18O8S2 and a molecular weight of 1491.97 g/mol. Its IUPAC name is (3R,4R)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen.

Molecular Properties

• Compound Name: (3R,4R)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen
• PubChem CID: 165019708
• Molecular Formula: C64H72ClF9N18O8S2
• Molecular Weight: 1491.97 g/mol
• Exact Mass: 1490.48
• IUPAC Name: (3R,4R)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen
• SMILES: CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1N.CO.[C-]#[N+]c1cnc2[nH]ccc2c1NC1CN(C(=O)NCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CN(C(=O)NCC(F)(F)F)C[C@H]1CC.[H][H]
• InChI: InChI=1S/C23H23F3N6O3S.C17H19F3N6O.C14H8ClN3O2S.C9H16F3N3O.CH4O.H2/c1-3-15-12-31(22(33)29-14-23(24,25)26)13-19(15)30-20-17-9-10-32(21(17)28-11-18(20)27-2)36(34,35)16-7-5-4-6-8-16;1-3-10-7-26(16(27)24-9-17(18,19)20)8-13(10)25-14-11-4-5-22-15(11)23-6-12(14)21-2;1-16-12-9-17-14-11(13(12)15)7-8-18(14)21(19,20)10-5-3-2-4-6-10;1-2-6-3-15(4-7(6)13)8(16)14-5-9(10,11)12;1-2;/h4-11,15,19H,3,12-14H2,1H3,(H,28,30)(H,29,33);4-6,10,13H,3,7-9H2,1H3,(H,24,27)(H2,22,23,25);2-9H;6-7H,2-5,13H2,1H3,(H,14,16);2H,1H3;1H/t15-,19?;10-,13?;;6-,7+;;/m11.1../s1
• InChIKey: KZBDVZFDXAUYSM-JWRBJGFNSA-N
• XLogP: 11.99
• TPSA: 313.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1491.97
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen (CID 165019708) is (3R,4R)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen.

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

The canonical SMILES for (3R,4R)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1N.CO.[C-]#[N+]c1cnc2[nH]ccc2c1NC1CN(C(=O)NCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CN(C(=O)NCC(F)(F)F)C[C@H]1CC.[H][H].

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

The InChIKey is KZBDVZFDXAUYSM-JWRBJGFNSA-N. The full InChI is InChI=1S/C23H23F3N6O3S.C17H19F3N6O.C14H8ClN3O2S.C9H16F3N3O.CH4O.H2/c1-3-15-12-31(22(33)29-14-23(24,25)26)13-19(15)30-20-17-9-10-32(21(17)28-11-18(20)27-2)36(34,35)16-7-5-4-6-8-16;1-3-10-7-26(16(27)24-9-17(18,19)20)8-13(10)25-14-11-4-5-22-15(11)23-6-12(14)21-2;1-16-12-9-17-14-11(13(12)15)7-8-18(14)21(19,20)10-5-3-2-4-6-10;1-2-6-3-15(4-7(6)13)8(16)14-5-9(10,11)12;1-2;/h4-11,15,19H,3,12-14H2,1H3,(H,28,30)(H,29,33);4-6,10,13H,3,7-9H2,1H3,(H,24,27)(H2,22,23,25);2-9H;6-7H,2-5,13H2,1H3,(H,14,16);2H,1H3;1H/t15-,19?;10-,13?;;6-,7+;;/m11.1../s1.

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

(3R,4R)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen has a molecular weight of 1491.97 g/mol, XLogP of 11.99, 14 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen is sourced from PubChem (CID 165019708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).