3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one

C27H32N6O2 — CID 46490547

About 3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 46490547) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 46490547
• Molecular Formula: C27H32N6O2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.26
• IUPAC Name: 3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c12
• InChI: InChI=1S/C27H32N6O2/c1-16-23-19(15-21(17-9-10-17)28-24(23)33(30-16)27(2,3)4)25(34)31-13-11-18(12-14-31)32-22-8-6-5-7-20(22)29-26(32)35/h5-8,15,17-18H,9-14H2,1-4H3,(H,29,35)
• InChIKey: DMNJFDYGXPTGDQ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 88.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 46490547) is 3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one is Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c12.

What is the InChIKey of 3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is DMNJFDYGXPTGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-16-23-19(15-21(17-9-10-17)28-24(23)33(30-16)27(2,3)4)25(34)31-13-11-18(12-14-31)32-22-8-6-5-7-20(22)29-26(32)35/h5-8,15,17-18H,9-14H2,1-4H3,(H,29,35).

What are the key properties of 3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 472.59 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 46490547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).