tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate

C57H72N16O7 — CID 162041249

About tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate

tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate (PubChem CID 162041249) has the molecular formula C57H72N16O7 and a molecular weight of 1093.31 g/mol. Its IUPAC name is tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate
• PubChem CID: 162041249
• Molecular Formula: C57H72N16O7
• Molecular Weight: 1093.31 g/mol
• Exact Mass: 1092.58
• IUPAC Name: tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCN(c2ccc3ncn(C(=O)OC(C)(C)C)c3n2)CC1.COC(=O)c1ccnc(-c2c(C)nn(C)c2C)c1.Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCCNCC4)ccc3[nH]2)ccn1
• InChI: InChI=1S/C23H26N8O.C21H31N5O4.C13H15N3O2/c1-14-20(15(2)30(3)29-14)18-13-16(7-9-25-18)21(32)23-26-17-5-6-19(27-22(17)28-23)31-11-4-8-24-10-12-31;1-20(2,3)29-18(27)25-11-7-10-24(12-13-25)16-9-8-15-17(23-16)26(14-22-15)19(28)30-21(4,5)6;1-8-12(9(2)16(3)15-8)11-7-10(5-6-14-11)13(17)18-4/h5-7,9,13,24H,4,8,10-12H2,1-3H3,(H,26,27,28);8-9,14H,7,10-13H2,1-6H3;5-7H,1-4H3
• InChIKey: YXHOCLFGYNXJKH-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 251.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.31
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate?

The IUPAC name of tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate (CID 162041249) is tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate.

What is the SMILES notation for tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate?

The canonical SMILES for tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc3ncn(C(=O)OC(C)(C)C)c3n2)CC1.COC(=O)c1ccnc(-c2c(C)nn(C)c2C)c1.Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCCNCC4)ccc3[nH]2)ccn1.

What is the InChIKey of tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate?

The InChIKey is YXHOCLFGYNXJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O.C21H31N5O4.C13H15N3O2/c1-14-20(15(2)30(3)29-14)18-13-16(7-9-25-18)21(32)23-26-17-5-6-19(27-22(17)28-23)31-11-4-8-24-10-12-31;1-20(2,3)29-18(27)25-11-7-10-24(12-13-25)16-9-8-15-17(23-16)26(14-22-15)19(28)30-21(4,5)6;1-8-12(9(2)16(3)15-8)11-7-10(5-6-14-11)13(17)18-4/h5-7,9,13,24H,4,8,10-12H2,1-3H3,(H,26,27,28);8-9,14H,7,10-13H2,1-6H3;5-7H,1-4H3.

What are the key properties of tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate?

tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate has a molecular weight of 1093.31 g/mol, XLogP of 7.95, 7 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate is sourced from PubChem (CID 162041249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).