N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide

C20H21ClF2N6O — CID 122704382

IUPACN-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide
SMILES[H]/N=C(/c1cc(F)c(F)c2nc(NCCN3CCCC3)[nH]c12)N(O)c1cccc(Cl)c1
InChIInChI=1S/C20H21ClF2N6O/c21-12-4-3-5-13(10-12)29(30)19(24)14-11-15(22)16(23)18-17(14)26-20(27-18)25-6-9-28-7-1-2-8-28/h3-5,10-11,24,30H,1-2,6-9H2,(H2,25,26,27)/b24-19-
InChIKeyJBKZMAALFXEUTJ-CLCOLTQESA-N
MW434.88 g/mol
LogP4.22
Rot. Bonds6

About N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide

N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide (PubChem CID 122704382) has the molecular formula C20H21ClF2N6O and a molecular weight of 434.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide
PubChem CID122704382
Molecular FormulaC20H21ClF2N6O
Molecular Weight434.88 g/mol
Exact Mass434.14
IUPAC NameN-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide
SMILES[H]/N=C(/c1cc(F)c(F)c2nc(NCCN3CCCC3)[nH]c12)N(O)c1cccc(Cl)c1
InChIInChI=1S/C20H21ClF2N6O/c21-12-4-3-5-13(10-12)29(30)19(24)14-11-15(22)16(23)18-17(14)26-20(27-18)25-6-9-28-7-1-2-8-28/h3-5,10-11,24,30H,1-2,6-9H2,(H2,25,26,27)/b24-19-
InChIKeyJBKZMAALFXEUTJ-CLCOLTQESA-N
XLogP4.22
TPSA91.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-fluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122704255
3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide
CID 122704271
2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122704506
N-(3-chlorophenyl)-N-hydroxy-2-(2-piperidin-1-ylethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704337
N-(3-chloro-4-fluorophenyl)-2-[[(1S,3R)-3-(dimethylamino)cyclohexyl]amino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 154501215
N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122687715
N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide
CID 122704516
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-methylpiperidin-2-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 154501193
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139503041
N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
CID 122687710
[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 122704305
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(1H-imidazol-5-ylmethylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704350

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide (CID 122704382) is N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide is [H]/N=C(/c1cc(F)c(F)c2nc(NCCN3CCCC3)[nH]c12)N(O)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide?
The InChIKey is JBKZMAALFXEUTJ-CLCOLTQESA-N. The full InChI is InChI=1S/C20H21ClF2N6O/c21-12-4-3-5-13(10-12)29(30)19(24)14-11-15(22)16(23)18-17(14)26-20(27-18)25-6-9-28-7-1-2-8-28/h3-5,10-11,24,30H,1-2,6-9H2,(H2,25,26,27)/b24-19-.
What are the key properties of N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide?
N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide has a molecular weight of 434.88 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122704382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).