4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

C73H79BClF8N13O12S2 — CID 163573864

About 4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 163573864) has the molecular formula C73H79BClF8N13O12S2 and a molecular weight of 1592.90 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
• PubChem CID: 163573864
• Molecular Formula: C73H79BClF8N13O12S2
• Molecular Weight: 1592.90 g/mol
• Exact Mass: 1591.51
• IUPAC Name: 4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CCC[C@H](Nc2ncc(C(F)(F)F)c(Cl)n2)C1.Cc1noc(C)c1-c1nc2c(cc1F)c(-c1nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc1C(F)(F)F)cn2S(=O)(=O)c1ccccc1.Cc1noc(C)c1-c1nc2c(cc1F)c(B1OC(C)(C)C(C)(C)O1)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H33F4N7O5S.C24H25BFN3O5S.C16H21ClF3N3O2/c1-18-26(19(2)49-42-18)28-25(34)14-22-23(17-44(29(22)40-28)50(46,47)21-11-7-6-8-12-21)27-24(33(35,36)37)15-38-30(41-27)39-20-10-9-13-43(16-20)31(45)48-32(3,4)5;1-14-20(15(2)32-28-14)21-19(26)12-17-18(25-33-23(3,4)24(5,6)34-25)13-29(22(17)27-21)35(30,31)16-10-8-7-9-11-16;1-15(2,3)25-13(24)9-5-4-6-10(7-9)22-14-21-8-11(12(17)23-14)16(18,19)20/h6-8,11-12,14-15,17,20H,9-10,13,16H2,1-5H3,(H,38,39,41);7-13H,1-6H3;8-10H,4-7H2,1-3H3,(H,21,22,23)/t20-;;9?,10-/m0.0/s1
• InChIKey: GBSSKHXSTMQSAL-KRLYMSDLSA-N
• XLogP: 15.42
• TPSA: 305.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.90
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?

The IUPAC name of 4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (CID 163573864) is 4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for 4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC[C@H](Nc2ncc(C(F)(F)F)c(Cl)n2)C1.Cc1noc(C)c1-c1nc2c(cc1F)c(-c1nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc1C(F)(F)F)cn2S(=O)(=O)c1ccccc1.Cc1noc(C)c1-c1nc2c(cc1F)c(B1OC(C)(C)C(C)(C)O1)cn2S(=O)(=O)c1ccccc1.

What is the InChIKey of 4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?

The InChIKey is GBSSKHXSTMQSAL-KRLYMSDLSA-N. The full InChI is InChI=1S/C33H33F4N7O5S.C24H25BFN3O5S.C16H21ClF3N3O2/c1-18-26(19(2)49-42-18)28-25(34)14-22-23(17-44(29(22)40-28)50(46,47)21-11-7-6-8-12-21)27-24(33(35,36)37)15-38-30(41-27)39-20-10-9-13-43(16-20)31(45)48-32(3,4)5;1-14-20(15(2)32-28-14)21-19(26)12-17-18(25-33-23(3,4)24(5,6)34-25)13-29(22(17)27-21)35(30,31)16-10-8-7-9-11-16;1-15(2,3)25-13(24)9-5-4-6-10(7-9)22-14-21-8-11(12(17)23-14)16(18,19)20/h6-8,11-12,14-15,17,20H,9-10,13,16H2,1-5H3,(H,38,39,41);7-13H,1-6H3;8-10H,4-7H2,1-3H3,(H,21,22,23)/t20-;;9?,10-/m0.0/s1.

What are the key properties of 4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?

4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 1592.90 g/mol, XLogP of 15.42, 13 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 163573864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).