4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate

C75H72F6N14O12S3 — CID 163510397

About 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate

4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate (PubChem CID 163510397) has the molecular formula C75H72F6N14O12S3 and a molecular weight of 1571.68 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate
• PubChem CID: 163510397
• Molecular Formula: C75H72F6N14O12S3
• Molecular Weight: 1571.68 g/mol
• Exact Mass: 1570.45
• IUPAC Name: 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate
• SMILES: CCN(C(=O)OCc1ccccc1)[C@H]1CC[C@@H]1N.CCN(C(=O)OCc1ccccc1)[C@H]1CC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1.Cc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
• InChI: InChI=1S/C37H34F3N7O5S.C24H18F3N5O5S2.C14H20N2O2/c1-4-46(36(48)51-21-24-11-7-5-8-12-24)31-18-17-29(31)43-35-41-19-28(37(38,39)40)33(44-35)27-20-47(53(49,50)25-13-9-6-10-14-25)34-26(27)15-16-30(42-34)32-22(2)45-52-23(32)3;1-13-20(14(2)37-31-13)19-10-9-16-17(21-18(24(25,26)27)11-28-23(30-21)38(3,33)34)12-32(22(16)29-19)39(35,36)15-7-5-4-6-8-15;1-2-16(13-9-8-12(13)15)14(17)18-10-11-6-4-3-5-7-11/h5-16,19-20,29,31H,4,17-18,21H2,1-3H3,(H,41,43,44);4-12H,1-3H3;3-7,12-13H,2,8-10,15H2,1H3/t29-,31-;;12-,13-/m0.0/s1
• InChIKey: DCFGBKQZUWJEQU-BGACSHNZSA-N
• XLogP: 14.18
• TPSA: 338.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.68
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate?

The IUPAC name of 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate (CID 163510397) is 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate.

What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate?

The canonical SMILES for 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate is CCN(C(=O)OCc1ccccc1)[C@H]1CC[C@@H]1N.CCN(C(=O)OCc1ccccc1)[C@H]1CC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1.Cc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.

What is the InChIKey of 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate?

The InChIKey is DCFGBKQZUWJEQU-BGACSHNZSA-N. The full InChI is InChI=1S/C37H34F3N7O5S.C24H18F3N5O5S2.C14H20N2O2/c1-4-46(36(48)51-21-24-11-7-5-8-12-24)31-18-17-29(31)43-35-41-19-28(37(38,39)40)33(44-35)27-20-47(53(49,50)25-13-9-6-10-14-25)34-26(27)15-16-30(42-34)32-22(2)45-52-23(32)3;1-13-20(14(2)37-31-13)19-10-9-16-17(21-18(24(25,26)27)11-28-23(30-21)38(3,33)34)12-32(22(16)29-19)39(35,36)15-7-5-4-6-8-15;1-2-16(13-9-8-12(13)15)14(17)18-10-11-6-4-3-5-7-11/h5-16,19-20,29,31H,4,17-18,21H2,1-3H3,(H,41,43,44);4-12H,1-3H3;3-7,12-13H,2,8-10,15H2,1H3/t29-,31-;;12-,13-/m0.0/s1.

What are the key properties of 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate?

4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate has a molecular weight of 1571.68 g/mol, XLogP of 14.18, 19 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;benzyl N-[(1S,2S)-2-aminocyclobutyl]-N-ethylcarbamate;benzyl N-[(1S,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate is sourced from PubChem (CID 163510397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).