N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide

C20H20ClF3N6O2 — CID 122687081

IUPACN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(NCCN3CCC(O)C3)[nH]c12
InChIInChI=1S/C20H20ClF3N6O2/c21-13-7-10(1-2-14(13)22)26-19(29-32)12-8-15(23)16(24)18-17(12)27-20(28-18)25-4-6-30-5-3-11(31)9-30/h1-2,7-8,11,31-32H,3-6,9H2,(H,26,29)(H2,25,27,28)
InChIKeyZXKOFLSFCXJVFM-UHFFFAOYSA-N
MW468.87 g/mol
LogP3.17
Rot. Bonds6

About N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide

N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide (PubChem CID 122687081) has the molecular formula C20H20ClF3N6O2 and a molecular weight of 468.87 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide
PubChem CID122687081
Molecular FormulaC20H20ClF3N6O2
Molecular Weight468.87 g/mol
Exact Mass468.13
IUPAC NameN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(NCCN3CCC(O)C3)[nH]c12
InChIInChI=1S/C20H20ClF3N6O2/c21-13-7-10(1-2-14(13)22)26-19(29-32)12-8-15(23)16(24)18-17(12)27-20(28-18)25-4-6-30-5-3-11(31)9-30/h1-2,7-8,11,31-32H,3-6,9H2,(H,26,29)(H2,25,27,28)
InChIKeyZXKOFLSFCXJVFM-UHFFFAOYSA-N
XLogP3.17
TPSA108.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide (CID 122687081) is N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide is ON/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(NCCN3CCC(O)C3)[nH]c12.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide?
The InChIKey is ZXKOFLSFCXJVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O2/c21-13-7-10(1-2-14(13)22)26-19(29-32)12-8-15(23)16(24)18-17(12)27-20(28-18)25-4-6-30-5-3-11(31)9-30/h1-2,7-8,11,31-32H,3-6,9H2,(H,26,29)(H2,25,27,28).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide has a molecular weight of 468.87 g/mol, XLogP of 3.17, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122687081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).