1-(benzenesulfonyl)-5-isocyano-N-[(3R,4R)-4-propan-2-ylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-ylpyrrolidine-1-carboxylate;(3R,4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen

C92H172F6N22O10S3 — CID 164967012

About 1-(benzenesulfonyl)-5-isocyano-N-[(3R,4R)-4-propan-2-ylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-ylpyrrolidine-1-carboxylate;(3R,4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen

1-(benzenesulfonyl)-5-isocyano-N-[(3R,4R)-4-propan-2-ylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-ylpyrrolidine-1-carboxylate;(3R,4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen (PubChem CID 164967012) has the molecular formula C92H172F6N22O10S3 and a molecular weight of 1956.72 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-isocyano-N-[(3R,4R)-4-propan-2-ylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-ylpyrrolidine-1-carboxylate;(3R,4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-isocyano-N-[(3R,4R)-4-propan-2-ylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-ylpyrrolidine-1-carboxylate;(3R,4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen
• PubChem CID: 164967012
• Molecular Formula: C92H172F6N22O10S3
• Molecular Weight: 1956.72 g/mol
• Exact Mass: 1955.27
• IUPAC Name: 1-(benzenesulfonyl)-5-isocyano-N-[(3R,4R)-4-propan-2-ylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-ylpyrrolidine-1-carboxylate;(3R,4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen
• SMILES: [C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1C(C)C.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1C(C)C.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(C)C.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CNC[C@H]1C(C)C.[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].[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].[H][H]
• InChI: InChI=1S/C29H29N5O4S.C24H25F3N6O3S.C21H23N5O2S.C18H21F3N6O.37H2/c1-20(2)24-17-33(29(35)38-19-21-10-6-4-7-11-21)18-26(24)32-27-23-14-15-34(28(23)31-16-25(27)30-3)39(36,37)22-12-8-5-9-13-22;1-15(2)18-12-32(23(34)30-14-24(25,26)27)13-20(18)31-21-17-9-10-33(22(17)29-11-19(21)28-3)37(35,36)16-7-5-4-6-8-16;1-14(2)17-11-23-12-18(17)25-20-16-9-10-26(21(16)24-13-19(20)22-3)29(27,28)15-7-5-4-6-8-15;1-10(2)12-7-27(17(28)25-9-18(19,20)21)8-14(12)26-15-11-4-5-23-16(11)24-6-13(15)22-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-16,20,24,26H,17-19H2,1-2H3,(H,31,32);4-11,15,18,20H,12-14H2,1-2H3,(H,29,31)(H,30,34);4-10,13-14,17-18,23H,11-12H2,1-2H3,(H,24,25);4-6,10,12,14H,7-9H2,1-2H3,(H,25,28)(H2,23,24,26);37*1H/t24-,26-;18-,20-;17-,18-;12-,14-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0000...................................../s1
• InChIKey: CPSFQQQYOPAAMA-CVDIZUSTSA-N
• XLogP: 26.33
• TPSA: 356.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1956.72
LogP ≤ 5	26.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of 1-(benzenesulfonyl)-5-isocyano-N-[(3R,4R)-4-propan-2-ylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-ylpyrrolidine-1-carboxylate;(3R,4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen (CID 164967012) is 1-(benzenesulfonyl)-5-isocyano-N-[(3R,4R)-4-propan-2-ylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-ylpyrrolidine-1-carboxylate;(3R,4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen.

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

The canonical SMILES for 1-(benzenesulfonyl)-5-isocyano-N-[(3R,4R)-4-propan-2-ylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-ylpyrrolidine-1-carboxylate;(3R,4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen is [C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1C(C)C.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1C(C)C.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(C)C.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CNC[C@H]1C(C)C.[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].[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].[H][H].

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

The InChIKey is CPSFQQQYOPAAMA-CVDIZUSTSA-N. The full InChI is InChI=1S/C29H29N5O4S.C24H25F3N6O3S.C21H23N5O2S.C18H21F3N6O.37H2/c1-20(2)24-17-33(29(35)38-19-21-10-6-4-7-11-21)18-26(24)32-27-23-14-15-34(28(23)31-16-25(27)30-3)39(36,37)22-12-8-5-9-13-22;1-15(2)18-12-32(23(34)30-14-24(25,26)27)13-20(18)31-21-17-9-10-33(22(17)29-11-19(21)28-3)37(35,36)16-7-5-4-6-8-16;1-14(2)17-11-23-12-18(17)25-20-16-9-10-26(21(16)24-13-19(20)22-3)29(27,28)15-7-5-4-6-8-15;1-10(2)12-7-27(17(28)25-9-18(19,20)21)8-14(12)26-15-11-4-5-23-16(11)24-6-13(15)22-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-16,20,24,26H,17-19H2,1-2H3,(H,31,32);4-11,15,18,20H,12-14H2,1-2H3,(H,29,31)(H,30,34);4-10,13-14,17-18,23H,11-12H2,1-2H3,(H,24,25);4-6,10,12,14H,7-9H2,1-2H3,(H,25,28)(H2,23,24,26);37*1H/t24-,26-;18-,20-;17-,18-;12-,14-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0000...................................../s1.

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

1-(benzenesulfonyl)-5-isocyano-N-[(3R,4R)-4-propan-2-ylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-ylpyrrolidine-1-carboxylate;(3R,4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen has a molecular weight of 1956.72 g/mol, XLogP of 26.33, 22 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-isocyano-N-[(3R,4R)-4-propan-2-ylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-propan-2-ylpyrrolidine-1-carboxylate;(3R,4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 164967012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).