tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine

C58H63BrN10O4 — CID 158401864

About tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine

tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine (PubChem CID 158401864) has the molecular formula C58H63BrN10O4 and a molecular weight of 1044.11 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
• PubChem CID: 158401864
• Molecular Formula: C58H63BrN10O4
• Molecular Weight: 1044.11 g/mol
• Exact Mass: 1042.42
• IUPAC Name: tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
• SMILES: C.CC(C)(C)OC(=O)N1CCC(c2cnc3nc(-c4ccc(OCc5ccccc5)c(Br)c4)[nH]c3c2)CC1.Cn1cc(-c2cc(-c3nc4ncc(C5CCNCC5)cc4[nH]3)ccc2OCc2ccccc2)cn1
• InChI: InChI=1S/C29H31BrN4O3.C28H28N6O.CH4/c1-29(2,3)37-28(35)34-13-11-20(12-14-34)22-16-24-27(31-17-22)33-26(32-24)21-9-10-25(23(30)15-21)36-18-19-7-5-4-6-8-19;1-34-17-23(16-31-34)24-13-21(7-8-26(24)35-18-19-5-3-2-4-6-19)27-32-25-14-22(15-30-28(25)33-27)20-9-11-29-12-10-20;/h4-10,15-17,20H,11-14,18H2,1-3H3,(H,31,32,33);2-8,13-17,20,29H,9-12,18H2,1H3,(H,30,32,33);1H4
• InChIKey: GYEVUMSFXKGPMI-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 160.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.11
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?

The IUPAC name of tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine (CID 158401864) is tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine is C.CC(C)(C)OC(=O)N1CCC(c2cnc3nc(-c4ccc(OCc5ccccc5)c(Br)c4)[nH]c3c2)CC1.Cn1cc(-c2cc(-c3nc4ncc(C5CCNCC5)cc4[nH]3)ccc2OCc2ccccc2)cn1.

What is the InChIKey of tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?

The InChIKey is GYEVUMSFXKGPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O3.C28H28N6O.CH4/c1-29(2,3)37-28(35)34-13-11-20(12-14-34)22-16-24-27(31-17-22)33-26(32-24)21-9-10-25(23(30)15-21)36-18-19-7-5-4-6-8-19;1-34-17-23(16-31-34)24-13-21(7-8-26(24)35-18-19-5-3-2-4-6-19)27-32-25-14-22(15-30-28(25)33-27)20-9-11-29-12-10-20;/h4-10,15-17,20H,11-14,18H2,1-3H3,(H,31,32,33);2-8,13-17,20,29H,9-12,18H2,1H3,(H,30,32,33);1H4.

What are the key properties of tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?

tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine has a molecular weight of 1044.11 g/mol, XLogP of 12.79, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 158401864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).