4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide

C31H36N6O3 — CID 149218435

About 4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide

4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide (PubChem CID 149218435) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide
• PubChem CID: 149218435
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: 4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide
• SMILES: CCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCCC5=O)c4)ccc3n2C)cc1C(C)C
• InChI: InChI=1S/C31H36N6O3/c1-5-21-8-9-22(17-25(21)20(2)3)34-31-35-26-18-23(10-11-28(26)36(31)4)40-24-12-13-32-27(19-24)30(39)33-14-16-37-15-6-7-29(37)38/h8-13,17-20H,5-7,14-16H2,1-4H3,(H,33,39)(H,34,35)
• InChIKey: XHYRVJHQZHLFJH-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide?

The IUPAC name of 4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide (CID 149218435) is 4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide is CCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCCC5=O)c4)ccc3n2C)cc1C(C)C.

What is the InChIKey of 4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide?

The InChIKey is XHYRVJHQZHLFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-5-21-8-9-22(17-25(21)20(2)3)34-31-35-26-18-23(10-11-28(26)36(31)4)40-24-12-13-32-27(19-24)30(39)33-14-16-37-15-6-7-29(37)38/h8-13,17-20H,5-7,14-16H2,1-4H3,(H,33,39)(H,34,35).

What are the key properties of 4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide?

4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 149218435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).