methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C18H21F2IN4O3 — CID 76769112

About methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 76769112) has the molecular formula C18H21F2IN4O3 and a molecular weight of 506.29 g/mol. Its IUPAC name is methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 76769112
• Molecular Formula: C18H21F2IN4O3
• Molecular Weight: 506.29 g/mol
• Exact Mass: 506.06
• IUPAC Name: methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC(F)(F)CC1c1nc2ccc(I)cc2[nH]1)C(C)C
• InChI: InChI=1S/C18H21F2IN4O3/c1-9(2)14(24-17(27)28-3)16(26)25-8-18(19,20)7-13(25)15-22-11-5-4-10(21)6-12(11)23-15/h4-6,9,13-14H,7-8H2,1-3H3,(H,22,23)(H,24,27)
• InChIKey: XAXNTDIITZOEQK-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.29
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 76769112) is methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC(F)(F)CC1c1nc2ccc(I)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XAXNTDIITZOEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2IN4O3/c1-9(2)14(24-17(27)28-3)16(26)25-8-18(19,20)7-13(25)15-22-11-5-4-10(21)6-12(11)23-15/h4-6,9,13-14H,7-8H2,1-3H3,(H,22,23)(H,24,27).

What are the key properties of methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 506.29 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[4,4-difluoro-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76769112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).