1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide

C26H23FN6O3 — CID 142904975

IUPAC1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(=O)N4CCCC4C(N)=O)cc(-c4cc(F)ccc4O)c3)[nH]c2c1
InChIInChI=1S/C26H23FN6O3/c27-17-4-6-22(34)18(12-17)14-8-15(25-31-19-5-3-13(23(28)29)11-20(19)32-25)10-16(9-14)26(36)33-7-1-2-21(33)24(30)35/h3-6,8-12,21,34H,1-2,7H2,(H3,28,29)(H2,30,35)(H,31,32)
InChIKeyJAVSPSIIBRBRMB-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.12
Rot. Bonds5

About 1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide

1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 142904975) has the molecular formula C26H23FN6O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is 1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide
PubChem CID142904975
Molecular FormulaC26H23FN6O3
Molecular Weight486.51 g/mol
Exact Mass486.18
IUPAC Name1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(=O)N4CCCC4C(N)=O)cc(-c4cc(F)ccc4O)c3)[nH]c2c1
InChIInChI=1S/C26H23FN6O3/c27-17-4-6-22(34)18(12-17)14-8-15(25-31-19-5-3-13(23(28)29)11-20(19)32-25)10-16(9-14)26(36)33-7-1-2-21(33)24(30)35/h3-6,8-12,21,34H,1-2,7H2,(H3,28,29)(H2,30,35)(H,31,32)
InChIKeyJAVSPSIIBRBRMB-UHFFFAOYSA-N
XLogP3.12
TPSA162.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 135434110
1-(3H-benzimidazole-5-carbonyl)pyrrolidine-2-carboxamide
CID 43582965
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid
CID 135452882
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone
CID 44523890
2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902
1-(1H-indole-5-carbonyl)pyrrolidine-2-carboxamide
CID 63723246
(2S)-1-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
CID 118771500
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide
CID 166719724
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol
CID 139912797
N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-1-(furan-2-carbonyl)piperidine-2-carboxamide
CID 55993006

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide (CID 142904975) is 1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc2nc(-c3cc(C(=O)N4CCCC4C(N)=O)cc(-c4cc(F)ccc4O)c3)[nH]c2c1.
What is the InChIKey of 1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is JAVSPSIIBRBRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3/c27-17-4-6-22(34)18(12-17)14-8-15(25-31-19-5-3-13(23(28)29)11-20(19)32-25)10-16(9-14)26(36)33-7-1-2-21(33)24(30)35/h3-6,8-12,21,34H,1-2,7H2,(H3,28,29)(H2,30,35)(H,31,32).
What are the key properties of 1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 486.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142904975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).