4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid

C54H62BBrF6N14O6S2 — CID 163499147

About 4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid

4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid (PubChem CID 163499147) has the molecular formula C54H62BBrF6N14O6S2 and a molecular weight of 1272.02 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid.

Molecular Properties

• Compound Name: 4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid
• PubChem CID: 163499147
• Molecular Formula: C54H62BBrF6N14O6S2
• Molecular Weight: 1272.02 g/mol
• Exact Mass: 1270.36
• IUPAC Name: 4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(B(O)O)ccc34)n2)C1.Cc1nsc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1.Cc1nsc(C)c1Br
• InChI: InChI=1S/C27H30F3N7O2S.C22H26BF3N6O4.C5H6BrNS/c1-14-21(15(2)40-36-14)20-9-8-17-18(11-31-23(17)34-20)22-19(27(28,29)30)12-32-24(35-22)33-16-7-6-10-37(13-16)25(38)39-26(3,4)5;1-21(2,3)36-20(33)32-8-4-5-12(11-32)29-19-28-10-15(22(24,25)26)17(31-19)14-9-27-18-13(14)6-7-16(30-18)23(34)35;1-3-5(6)4(2)8-7-3/h8-9,11-12,16H,6-7,10,13H2,1-5H3,(H,31,34)(H,32,33,35);6-7,9-10,12,34-35H,4-5,8,11H2,1-3H3,(H,27,30)(H,28,29,31);1-2H3/t16-;12-;/m00./s1
• InChIKey: CTFFJUCENDEHSY-DLCSEWCFSA-N
• XLogP: 11.64
• TPSA: 258.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1272.02
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid?

The IUPAC name of 4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid (CID 163499147) is 4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid.

What is the SMILES notation for 4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid?

The canonical SMILES for 4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(B(O)O)ccc34)n2)C1.Cc1nsc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1.Cc1nsc(C)c1Br.

What is the InChIKey of 4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid?

The InChIKey is CTFFJUCENDEHSY-DLCSEWCFSA-N. The full InChI is InChI=1S/C27H30F3N7O2S.C22H26BF3N6O4.C5H6BrNS/c1-14-21(15(2)40-36-14)20-9-8-17-18(11-31-23(17)34-20)22-19(27(28,29)30)12-32-24(35-22)33-16-7-6-10-37(13-16)25(38)39-26(3,4)5;1-21(2,3)36-20(33)32-8-4-5-12(11-32)29-19-28-10-15(22(24,25)26)17(31-19)14-9-27-18-13(14)6-7-16(30-18)23(34)35;1-3-5(6)4(2)8-7-3/h8-9,11-12,16H,6-7,10,13H2,1-5H3,(H,31,34)(H,32,33,35);6-7,9-10,12,34-35H,4-5,8,11H2,1-3H3,(H,27,30)(H,28,29,31);1-2H3/t16-;12-;/m00./s1.

What are the key properties of 4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid?

4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid has a molecular weight of 1272.02 g/mol, XLogP of 11.64, 8 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3,5-dimethyl-1,2-thiazole;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid is sourced from PubChem (CID 163499147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).