1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea

C28H34FN5O3 — CID 163389476

About 1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea

1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea (PubChem CID 163389476) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea
• PubChem CID: 163389476
• Molecular Formula: C28H34FN5O3
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.26
• IUPAC Name: 1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea
• SMILES: CCc1ccc(-c2cn(C(C)(C)C)c3nc(C(=O)N4CCC(C=O)(NC(=O)NC)CC4)ccc23)cc1F
• InChI: InChI=1S/C28H34FN5O3/c1-6-18-7-8-19(15-22(18)29)21-16-34(27(2,3)4)24-20(21)9-10-23(31-24)25(36)33-13-11-28(17-35,12-14-33)32-26(37)30-5/h7-10,15-17H,6,11-14H2,1-5H3,(H2,30,32,37)
• InChIKey: LGDZFCFLHVDZLV-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea?

The IUPAC name of 1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea (CID 163389476) is 1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea.

What is the SMILES notation for 1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea?

The canonical SMILES for 1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea is CCc1ccc(-c2cn(C(C)(C)C)c3nc(C(=O)N4CCC(C=O)(NC(=O)NC)CC4)ccc23)cc1F.

What is the InChIKey of 1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea?

The InChIKey is LGDZFCFLHVDZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-6-18-7-8-19(15-22(18)29)21-16-34(27(2,3)4)24-20(21)9-10-23(31-24)25(36)33-13-11-28(17-35,12-14-33)32-26(37)30-5/h7-10,15-17H,6,11-14H2,1-5H3,(H2,30,32,37).

What are the key properties of 1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea?

1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea has a molecular weight of 507.61 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea is sourced from PubChem (CID 163389476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).