tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride

C108H106Cl6F9N21O11 — CID 159976924

About tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride

tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride (PubChem CID 159976924) has the molecular formula C108H106Cl6F9N21O11 and a molecular weight of 2257.87 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride
• PubChem CID: 159976924
• Molecular Formula: C108H106Cl6F9N21O11
• Molecular Weight: 2257.87 g/mol
• Exact Mass: 2253.64
• IUPAC Name: tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(C(O)c2c[nH]c3ncc(Cl)cc23)cn1.COc1ccc(C(F)(F)F)nc1.COc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1.Cl.Clc1cnc2[nH]ccc2c1.FC(F)(F)c1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.FC(F)(F)c1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.Nc1ccc(Cc2c[nH]c3ncc(Cl)cc23)cn1
• InChI: InChI=1S/C23H27ClN4O5.2C21H16ClF3N4.C16H24N2O5.C13H11ClN4.C7H5ClN2.C7H6F3NO.ClH/c1-22(2,3)32-20(30)28(21(31)33-23(4,5)6)17-8-7-13(10-25-17)18(29)16-12-27-19-15(16)9-14(24)11-26-19;2*22-16-8-18-15(11-28-20(18)29-12-16)7-14-2-5-17(26-10-14)4-1-13-3-6-19(27-9-13)21(23,24)25;1-15(2,3)22-13(19)18(14(20)23-16(4,5)6)12-9-8-11(21-7)10-17-12;14-10-4-11-9(6-17-13(11)18-7-10)3-8-1-2-12(15)16-5-8;8-6-3-5-1-2-9-7(5)10-4-6;1-12-5-2-3-6(11-4-5)7(8,9)10;/h7-12,18,29H,1-6H3,(H,26,27);2*2-3,5-6,8-12H,1,4,7H2,(H,28,29);8-10H,1-7H3;1-2,4-7H,3H2,(H2,15,16)(H,17,18);1-4H,(H,9,10);2-4H,1H3;1H
• InChIKey: FOPKYDKGYDGIKY-UHFFFAOYSA-N
• XLogP: 27.47
• TPSA: 422.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2257.87
LogP ≤ 5	27.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride?

The IUPAC name of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride (CID 159976924) is tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride.

What is the SMILES notation for tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride?

The canonical SMILES for tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(C(O)c2c[nH]c3ncc(Cl)cc23)cn1.COc1ccc(C(F)(F)F)nc1.COc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1.Cl.Clc1cnc2[nH]ccc2c1.FC(F)(F)c1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.FC(F)(F)c1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.Nc1ccc(Cc2c[nH]c3ncc(Cl)cc23)cn1.

What is the InChIKey of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride?

The InChIKey is FOPKYDKGYDGIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5.2C21H16ClF3N4.C16H24N2O5.C13H11ClN4.C7H5ClN2.C7H6F3NO.ClH/c1-22(2,3)32-20(30)28(21(31)33-23(4,5)6)17-8-7-13(10-25-17)18(29)16-12-27-19-15(16)9-14(24)11-26-19;2*22-16-8-18-15(11-28-20(18)29-12-16)7-14-2-5-17(26-10-14)4-1-13-3-6-19(27-9-13)21(23,24)25;1-15(2,3)22-13(19)18(14(20)23-16(4,5)6)12-9-8-11(21-7)10-17-12;14-10-4-11-9(6-17-13(11)18-7-10)3-8-1-2-12(15)16-5-8;8-6-3-5-1-2-9-7(5)10-4-6;1-12-5-2-3-6(11-4-5)7(8,9)10;/h7-12,18,29H,1-6H3,(H,26,27);2*2-3,5-6,8-12H,1,4,7H2,(H,28,29);8-10H,1-7H3;1-2,4-7H,3H2,(H2,15,16)(H,17,18);1-4H,(H,9,10);2-4H,1H3;1H.

What are the key properties of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride?

tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride has a molecular weight of 2257.87 g/mol, XLogP of 27.47, 18 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-methoxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;bis(5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine);5-methoxy-2-(trifluoromethyl)pyridine;hydrochloride is sourced from PubChem (CID 159976924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).