N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

C19H17ClF3N5O — CID 122686765

IUPACN'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(CNCC3CC3)[nH]c12
InChIInChI=1S/C19H17ClF3N5O/c20-12-5-10(3-4-13(12)21)25-19(28-29)11-6-14(22)16(23)18-17(11)26-15(27-18)8-24-7-9-1-2-9/h3-6,9,24,29H,1-2,7-8H2,(H,25,28)(H,26,27)
InChIKeyRVGMWBGHUFZVOB-UHFFFAOYSA-N
MW423.83 g/mol
LogP4.19
Rot. Bonds6

About N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (PubChem CID 122686765) has the molecular formula C19H17ClF3N5O and a molecular weight of 423.83 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
PubChem CID122686765
Molecular FormulaC19H17ClF3N5O
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC NameN'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(CNCC3CC3)[nH]c12
InChIInChI=1S/C19H17ClF3N5O/c20-12-5-10(3-4-13(12)21)25-19(28-29)11-6-14(22)16(23)18-17(11)26-15(27-18)8-24-7-9-1-2-9/h3-6,9,24,29H,1-2,7-8H2,(H,25,28)(H,26,27)
InChIKeyRVGMWBGHUFZVOB-UHFFFAOYSA-N
XLogP4.19
TPSA85.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide
CID 122687206
tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid
CID 139503026
tert-butyl N-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamate
CID 122696149
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1H-imidazol-2-ylmethylamino)-3H-benzimidazole-4-carboximidamide
CID 122686988
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide
CID 122687035
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(morpholin-3-ylmethylamino)-3H-benzimidazole-4-carboximidamide
CID 122687360
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-methylsulfonylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122686919
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide
CID 122686905
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide
CID 122686608
N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122687111
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)-N-hydroxy-2-[(methylsulfanylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139514063

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (CID 122686765) is N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is ON/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(CNCC3CC3)[nH]c12.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The InChIKey is RVGMWBGHUFZVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O/c20-12-5-10(3-4-13(12)21)25-19(28-29)11-6-14(22)16(23)18-17(11)26-15(27-18)8-24-7-9-1-2-9/h3-6,9,24,29H,1-2,7-8H2,(H,25,28)(H,26,27).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide has a molecular weight of 423.83 g/mol, XLogP of 4.19, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122686765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).