tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

C46H50Cl2F6N12O6 — CID 163863091

About tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 163863091) has the molecular formula C46H50Cl2F6N12O6 and a molecular weight of 1051.88 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 163863091
• Molecular Formula: C46H50Cl2F6N12O6
• Molecular Weight: 1051.88 g/mol
• Exact Mass: 1050.33
• IUPAC Name: tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(Cl)ccc34)n2)C1.COC(=O)n1cc(-c2nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc2C(F)(F)F)c2ccc(Cl)nc21
• InChI: InChI=1S/C24H26ClF3N6O4.C22H24ClF3N6O2/c1-23(2,3)38-21(35)33-9-5-6-13(11-33)30-20-29-10-16(24(26,27)28)18(32-20)15-12-34(22(36)37-4)19-14(15)7-8-17(25)31-19;1-21(2,3)34-20(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(23)30-18/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,29,30,32);6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,27,30)(H,28,29,31)/t13-;12-/m00/s1
• InChIKey: PEGONGWBVDMIJB-IMECTCCJSA-N
• XLogP: 11.09
• TPSA: 207.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.88
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 163863091) is tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(Cl)ccc34)n2)C1.COC(=O)n1cc(-c2nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc2C(F)(F)F)c2ccc(Cl)nc21.

What is the InChIKey of tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is PEGONGWBVDMIJB-IMECTCCJSA-N. The full InChI is InChI=1S/C24H26ClF3N6O4.C22H24ClF3N6O2/c1-23(2,3)38-21(35)33-9-5-6-13(11-33)30-20-29-10-16(24(26,27)28)18(32-20)15-12-34(22(36)37-4)19-14(15)7-8-17(25)31-19;1-21(2,3)34-20(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(23)30-18/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,29,30,32);6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,27,30)(H,28,29,31)/t13-;12-/m00/s1.

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

tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 1051.88 g/mol, XLogP of 11.09, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 163863091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).