2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide

C23H25FN4O5 — CID 162530893

IUPAC2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NC4CCNC4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C23H25FN4O5/c1-23(10-33-11-23)28-16-7-12(22(31)26-13-5-6-25-9-13)3-4-15(16)27-21(28)14-8-17(32-2)19(29)20(30)18(14)24/h3-4,7-8,13,25,29-30H,5-6,9-11H2,1-2H3,(H,26,31)
InChIKeyVPNORTCPQNLQMP-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.10
Rot. Bonds5

About 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide

2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide (PubChem CID 162530893) has the molecular formula C23H25FN4O5 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide
PubChem CID162530893
Molecular FormulaC23H25FN4O5
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NC4CCNC4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C23H25FN4O5/c1-23(10-33-11-23)28-16-7-12(22(31)26-13-5-6-25-9-13)3-4-15(16)27-21(28)14-8-17(32-2)19(29)20(30)18(14)24/h3-4,7-8,13,25,29-30H,5-6,9-11H2,1-2H3,(H,26,31)
InChIKeyVPNORTCPQNLQMP-UHFFFAOYSA-N
XLogP2.10
TPSA117.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide?
The IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide (CID 162530893) is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide is COc1cc(-c2nc3ccc(C(=O)NC4CCNC4)cc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide?
The InChIKey is VPNORTCPQNLQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5/c1-23(10-33-11-23)28-16-7-12(22(31)26-13-5-6-25-9-13)3-4-15(16)27-21(28)14-8-17(32-2)19(29)20(30)18(14)24/h3-4,7-8,13,25,29-30H,5-6,9-11H2,1-2H3,(H,26,31).
What are the key properties of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide?
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide has a molecular weight of 456.47 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 162530893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).