4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate

C73H71F3N14O12S3 — CID 163685954

About 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate

4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 163685954) has the molecular formula C73H71F3N14O12S3 and a molecular weight of 1489.65 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-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
• PubChem CID: 163685954
• Molecular Formula: C73H71F3N14O12S3
• Molecular Weight: 1489.65 g/mol
• Exact Mass: 1488.45
• IUPAC Name: 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
• SMILES: C[C@H]1CC[C@@H](N)CN1C(=O)OCc1ccccc1.Cc1cnc(N[C@@H]2CC[C@@H](C)N(C(=O)OCc3ccccc3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2nc(-c3conc3C)ccc12.Cc1nocc1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
• InChI: InChI=1S/C36H35N7O5S.C23H16F3N5O5S2.C14H20N2O2/c1-23-18-37-35(38-27-15-14-24(2)42(19-27)36(44)47-21-26-10-6-4-7-11-26)40-33(23)30-20-43(49(45,46)28-12-8-5-9-13-28)34-29(30)16-17-32(39-34)31-22-48-41-25(31)3;1-13-17(12-36-30-13)19-9-8-15-16(20-18(23(24,25)26)10-27-22(29-20)37(2,32)33)11-31(21(15)28-19)38(34,35)14-6-4-3-5-7-14;1-11-7-8-13(15)9-16(11)14(17)18-10-12-5-3-2-4-6-12/h4-13,16-18,20,22,24,27H,14-15,19,21H2,1-3H3,(H,37,38,40);3-12H,1-2H3;2-6,11,13H,7-10,15H2,1H3/t24-,27-;;11-,13+/m1.0/s1
• InChIKey: JOWWAJMYZNOXBQ-ZHQRHPFKSA-N
• XLogP: 12.85
• TPSA: 338.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.65
LogP ≤ 5	12.85
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-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?

The IUPAC name of 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate (CID 163685954) is 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate.

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-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?

The canonical SMILES for 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate is C[C@H]1CC[C@@H](N)CN1C(=O)OCc1ccccc1.Cc1cnc(N[C@@H]2CC[C@@H](C)N(C(=O)OCc3ccccc3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2nc(-c3conc3C)ccc12.Cc1nocc1-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-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?

The InChIKey is JOWWAJMYZNOXBQ-ZHQRHPFKSA-N. The full InChI is InChI=1S/C36H35N7O5S.C23H16F3N5O5S2.C14H20N2O2/c1-23-18-37-35(38-27-15-14-24(2)42(19-27)36(44)47-21-26-10-6-4-7-11-26)40-33(23)30-20-43(49(45,46)28-12-8-5-9-13-28)34-29(30)16-17-32(39-34)31-22-48-41-25(31)3;1-13-17(12-36-30-13)19-9-8-15-16(20-18(23(24,25)26)10-27-22(29-20)37(2,32)33)11-31(21(15)28-19)38(34,35)14-6-4-3-5-7-14;1-11-7-8-13(15)9-16(11)14(17)18-10-12-5-3-2-4-6-12/h4-13,16-18,20,22,24,27H,14-15,19,21H2,1-3H3,(H,37,38,40);3-12H,1-2H3;2-6,11,13H,7-10,15H2,1H3/t24-,27-;;11-,13+/m1.0/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-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?

4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 1489.65 g/mol, XLogP of 12.85, 15 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-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 163685954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).