1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide

C30H37FN6O3 — CID 66729022

About 1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide

1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 66729022) has the molecular formula C30H37FN6O3 and a molecular weight of 548.66 g/mol. Its IUPAC name is 1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 66729022
• Molecular Formula: C30H37FN6O3
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.29
• IUPAC Name: 1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCCC4C(N)=O)cc32)CC1
• InChI: InChI=1S/C30H37FN6O3/c1-18(2)33-28(39)21-8-12-23(13-9-21)37-26-16-19(17-36-15-3-4-25(36)27(32)38)5-14-24(26)34-30(37)35-29(40)20-6-10-22(31)11-7-20/h5-7,10-11,14,16,18,21,23,25H,3-4,8-9,12-13,15,17H2,1-2H3,(H2,32,38)(H,33,39)(H,34,35,40)
• InChIKey: JRDOPDRKFYWQKZ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 122.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide (CID 66729022) is 1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCCC4C(N)=O)cc32)CC1.

What is the InChIKey of 1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is JRDOPDRKFYWQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN6O3/c1-18(2)33-28(39)21-8-12-23(13-9-21)37-26-16-19(17-36-15-3-4-25(36)27(32)38)5-14-24(26)34-30(37)35-29(40)20-6-10-22(31)11-7-20/h5-7,10-11,14,16,18,21,23,25H,3-4,8-9,12-13,15,17H2,1-2H3,(H2,32,38)(H,33,39)(H,34,35,40).

What are the key properties of 1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide?

1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 548.66 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66729022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).