tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone

C58H72BBrN16O8 — CID 160514840

About tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone

tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone (PubChem CID 160514840) has the molecular formula C58H72BBrN16O8 and a molecular weight of 1212.03 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone
• PubChem CID: 160514840
• Molecular Formula: C58H72BBrN16O8
• Molecular Weight: 1212.03 g/mol
• Exact Mass: 1210.50
• IUPAC Name: tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CC1.Cc1n[nH]c(C)c1-c1cc(C(=O)c2nc3nc(N4CCNCC4)ccc3[nH]2)ccn1.Cc1nn(C(=O)OC(C)(C)C)c(C)c1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C21H23BrN6O3.C21H22N8O.C16H27BN2O4/c1-21(2,3)31-20(30)28-10-8-27(9-11-28)16-5-4-14-18(25-16)26-19(24-14)17(29)13-6-7-23-15(22)12-13;1-12-18(13(2)28-27-12)16-11-14(5-6-23-16)19(30)21-24-15-3-4-17(25-20(15)26-21)29-9-7-22-8-10-29;1-10-12(17-22-15(6,7)16(8,9)23-17)11(2)19(18-10)13(20)21-14(3,4)5/h4-7,12H,8-11H2,1-3H3,(H,24,25,26);3-6,11,22H,7-10H2,1-2H3,(H,27,28)(H,24,25,26);1-9H3
• InChIKey: QTNBILQKTHBORA-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 282.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.03
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone?

The IUPAC name of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone (CID 160514840) is tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone.

What is the SMILES notation for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone?

The canonical SMILES for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone is CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CC1.Cc1n[nH]c(C)c1-c1cc(C(=O)c2nc3nc(N4CCNCC4)ccc3[nH]2)ccn1.Cc1nn(C(=O)OC(C)(C)C)c(C)c1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone?

The InChIKey is QTNBILQKTHBORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6O3.C21H22N8O.C16H27BN2O4/c1-21(2,3)31-20(30)28-10-8-27(9-11-28)16-5-4-14-18(25-16)26-19(24-14)17(29)13-6-7-23-15(22)12-13;1-12-18(13(2)28-27-12)16-11-14(5-6-23-16)19(30)21-24-15-3-4-17(25-20(15)26-21)29-9-7-22-8-10-29;1-10-12(17-22-15(6,7)16(8,9)23-17)11(2)19(18-10)13(20)21-14(3,4)5/h4-7,12H,8-11H2,1-3H3,(H,24,25,26);3-6,11,22H,7-10H2,1-2H3,(H,27,28)(H,24,25,26);1-9H3.

What are the key properties of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone?

tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone has a molecular weight of 1212.03 g/mol, XLogP of 7.99, 8 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone is sourced from PubChem (CID 160514840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).