methyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate

C21H19FN4O4 — CID 68617277

IUPACmethyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)nc12
InChIInChI=1S/C21H19FN4O4/c1-30-21(29)13-5-4-6-16-17(13)25-18(23-16)19(27)24-15-8-7-12(11-14(15)22)20(28)26-9-2-3-10-26/h4-8,11H,2-3,9-10H2,1H3,(H,23,25)(H,24,27)
InChIKeyLVFBADUIDGTYIR-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.98
Rot. Bonds4

About methyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate

methyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate (PubChem CID 68617277) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is methyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate
PubChem CID68617277
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Namemethyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)nc12
InChIInChI=1S/C21H19FN4O4/c1-30-21(29)13-5-4-6-16-17(13)25-18(23-16)19(27)24-15-8-7-12(11-14(15)22)20(28)26-9-2-3-10-26/h4-8,11H,2-3,9-10H2,1H3,(H,23,25)(H,24,27)
InChIKeyLVFBADUIDGTYIR-UHFFFAOYSA-N
XLogP2.98
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate (CID 68617277) is methyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)nc12.
What is the InChIKey of methyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is LVFBADUIDGTYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-30-21(29)13-5-4-6-16-17(13)25-18(23-16)19(27)24-15-8-7-12(11-14(15)22)20(28)26-9-2-3-10-26/h4-8,11H,2-3,9-10H2,1H3,(H,23,25)(H,24,27).
What are the key properties of methyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate?
methyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 410.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 68617277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).