tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane

C74H92Cl2F2IN9O6Si2 — CID 123754631

About tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane

tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane (PubChem CID 123754631) has the molecular formula C74H92Cl2F2IN9O6Si2 and a molecular weight of 1495.58 g/mol. Its IUPAC name is tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane
• PubChem CID: 123754631
• Molecular Formula: C74H92Cl2F2IN9O6Si2
• Molecular Weight: 1495.58 g/mol
• Exact Mass: 1493.51
• IUPAC Name: tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane
• SMILES: COc1cnc2[nH]cc(Cc3ccc(CCc4ccccc4Cl)nc3F)c2c1.COc1cnc2c(c1)c(C(O)c1ccc(N(Cc3ccccc3Cl)C(=O)OC(C)(C)C)nc1F)cn2[Si](C(C)C)(C(C)C)C(C)C.COc1cnc2c(c1)c(I)cn2[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C35H46ClFN4O4Si.C22H19ClFN3O.C17H27IN2OSi/c1-21(2)46(22(3)4,23(5)6)41-20-28(27-17-25(44-10)18-38-33(27)41)31(42)26-15-16-30(39-32(26)37)40(34(43)45-35(7,8)9)19-24-13-11-12-14-29(24)36;1-28-18-11-19-16(12-25-22(19)26-13-18)10-15-7-9-17(27-21(15)24)8-6-14-4-2-3-5-20(14)23;1-11(2)22(12(3)4,13(5)6)20-10-16(18)15-8-14(21-7)9-19-17(15)20/h11-18,20-23,31,42H,19H2,1-10H3;2-5,7,9,11-13H,6,8,10H2,1H3,(H,25,26);8-13H,1-7H3
• InChIKey: RBKBVBHCQXHUQV-UHFFFAOYSA-N
• XLogP: 20.09
• TPSA: 167.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.58
LogP ≤ 5	20.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane?

The IUPAC name of tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane (CID 123754631) is tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane.

What is the SMILES notation for tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane?

The canonical SMILES for tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane is COc1cnc2[nH]cc(Cc3ccc(CCc4ccccc4Cl)nc3F)c2c1.COc1cnc2c(c1)c(C(O)c1ccc(N(Cc3ccccc3Cl)C(=O)OC(C)(C)C)nc1F)cn2[Si](C(C)C)(C(C)C)C(C)C.COc1cnc2c(c1)c(I)cn2[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane?

The InChIKey is RBKBVBHCQXHUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClFN4O4Si.C22H19ClFN3O.C17H27IN2OSi/c1-21(2)46(22(3)4,23(5)6)41-20-28(27-17-25(44-10)18-38-33(27)41)31(42)26-15-16-30(39-32(26)37)40(34(43)45-35(7,8)9)19-24-13-11-12-14-29(24)36;1-28-18-11-19-16(12-25-22(19)26-13-18)10-15-7-9-17(27-21(15)24)8-6-14-4-2-3-5-20(14)23;1-11(2)22(12(3)4,13(5)6)20-10-16(18)15-8-14(21-7)9-19-17(15)20/h11-18,20-23,31,42H,19H2,1-10H3;2-5,7,9,11-13H,6,8,10H2,1H3,(H,25,26);8-13H,1-7H3.

What are the key properties of tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane?

tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane has a molecular weight of 1495.58 g/mol, XLogP of 20.09, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate;3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine;(3-iodo-5-methoxypyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane is sourced from PubChem (CID 123754631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).