tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

C63H86F6N16O8S3Si2 — CID 163608196

About tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (PubChem CID 163608196) has the molecular formula C63H86F6N16O8S3Si2 and a molecular weight of 1461.85 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• PubChem CID: 163608196
• Molecular Formula: C63H86F6N16O8S3Si2
• Molecular Weight: 1461.85 g/mol
• Exact Mass: 1460.54
• IUPAC Name: tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1N.Cc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCC[C@@H]5NC(=O)OC(C)(C)C)ncc4C(F)(F)F)cn(COCC[Si](C)(C)C)c3n2)n1.Cc1nsc(-c2ccc3c(-c4nc(S(C)(=O)=O)ncc4C(F)(F)F)cn(COCC[Si](C)(C)C)c3n2)n1
• InChI: InChI=1S/C31H41F3N8O3SSi.C22H25F3N6O3S2Si.C10H20N2O2/c1-18-36-27(46-41-18)24-12-11-19-20(16-42(26(19)37-24)17-44-13-14-47(5,6)7)25-21(31(32,33)34)15-35-28(40-25)38-22-9-8-10-23(22)39-29(43)45-30(2,3)4;1-13-27-20(35-30-13)17-7-6-14-15(11-31(19(14)28-17)12-34-8-9-37(3,4)5)18-16(22(23,24)25)10-26-21(29-18)36(2,32)33;1-10(2,3)14-9(13)12-8-6-4-5-7(8)11/h11-12,15-16,22-23H,8-10,13-14,17H2,1-7H3,(H,39,43)(H,35,38,40);6-7,10-11H,8-9,12H2,1-5H3;7-8H,4-6,11H2,1-3H3,(H,12,13)/t22-,23-;;7-,8-/m0.0/s1
• InChIKey: HDPXNKJLXBMRRO-AWMALKJZSA-N
• XLogP: 13.95
• TPSA: 306.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.85
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The IUPAC name of tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (CID 163608196) is tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

What is the SMILES notation for tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The canonical SMILES for tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1N.Cc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCC[C@@H]5NC(=O)OC(C)(C)C)ncc4C(F)(F)F)cn(COCC[Si](C)(C)C)c3n2)n1.Cc1nsc(-c2ccc3c(-c4nc(S(C)(=O)=O)ncc4C(F)(F)F)cn(COCC[Si](C)(C)C)c3n2)n1.

What is the InChIKey of tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The InChIKey is HDPXNKJLXBMRRO-AWMALKJZSA-N. The full InChI is InChI=1S/C31H41F3N8O3SSi.C22H25F3N6O3S2Si.C10H20N2O2/c1-18-36-27(46-41-18)24-12-11-19-20(16-42(26(19)37-24)17-44-13-14-47(5,6)7)25-21(31(32,33)34)15-35-28(40-25)38-22-9-8-10-23(22)39-29(43)45-30(2,3)4;1-13-27-20(35-30-13)17-7-6-14-15(11-31(19(14)28-17)12-34-8-9-37(3,4)5)18-16(22(23,24)25)10-26-21(29-18)36(2,32)33;1-10(2,3)14-9(13)12-8-6-4-5-7(8)11/h11-12,15-16,22-23H,8-10,13-14,17H2,1-7H3,(H,39,43)(H,35,38,40);6-7,10-11H,8-9,12H2,1-5H3;7-8H,4-6,11H2,1-3H3,(H,12,13)/t22-,23-;;7-,8-/m0.0/s1.

What are the key properties of tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane has a molecular weight of 1461.85 g/mol, XLogP of 13.95, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 163608196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).