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

C19H15ClF3N7O — CID 122686905

IUPACN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide
SMILESCn1nccc1CNc1nc2c(F)c(F)cc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
InChIInChI=1S/C19H15ClF3N7O/c1-30-10(4-5-25-30)8-24-19-27-16-11(7-14(22)15(23)17(16)28-19)18(29-31)26-9-2-3-13(21)12(20)6-9/h2-7,31H,8H2,1H3,(H,26,29)(H2,24,27,28)
InChIKeyHRIPLDRUOJUQJW-UHFFFAOYSA-N
MW449.82 g/mol
LogP4.04
Rot. Bonds5

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

N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide (PubChem CID 122686905) has the molecular formula C19H15ClF3N7O and a molecular weight of 449.82 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide
PubChem CID122686905
Molecular FormulaC19H15ClF3N7O
Molecular Weight449.82 g/mol
Exact Mass449.10
IUPAC NameN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide
SMILESCn1nccc1CNc1nc2c(F)c(F)cc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
InChIInChI=1S/C19H15ClF3N7O/c1-30-10(4-5-25-30)8-24-19-27-16-11(7-14(22)15(23)17(16)28-19)18(29-31)26-9-2-3-13(21)12(20)6-9/h2-7,31H,8H2,1H3,(H,26,29)(H2,24,27,28)
InChIKeyHRIPLDRUOJUQJW-UHFFFAOYSA-N
XLogP4.04
TPSA103.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.82
LogP ≤ 54.04
H-Bond Donors ≤ 54
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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Related Compounds

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-(2-methylsulfonylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122686919
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-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122687111
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-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide
CID 122687206
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)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide
CID 122687035
N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122686765
tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid
CID 139503026
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
CID 122686788
N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122687580

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide (CID 122686905) is N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide is Cn1nccc1CNc1nc2c(F)c(F)cc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide?
The InChIKey is HRIPLDRUOJUQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N7O/c1-30-10(4-5-25-30)8-24-19-27-16-11(7-14(22)15(23)17(16)28-19)18(29-31)26-9-2-3-13(21)12(20)6-9/h2-7,31H,8H2,1H3,(H,26,29)(H2,24,27,28).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide has a molecular weight of 449.82 g/mol, XLogP of 4.04, 5 rotatable bonds, 4 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-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122686905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).