2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid

C17H14ClF3N6O3 — CID 122704456

IUPAC2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid
SMILES[H]/N=C(/c1cc(F)c(F)c2nc(NCCNC(=O)O)[nH]c12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClF3N6O3/c18-9-5-7(1-2-10(9)19)27(30)15(22)8-6-11(20)12(21)14-13(8)25-16(26-14)23-3-4-24-17(28)29/h1-2,5-6,22,24,30H,3-4H2,(H,28,29)(H2,23,25,26)/b22-15-
InChIKeyKPQPJEZXDJZBLC-JCMHNJIXSA-N
MW442.79 g/mol
LogP3.53
Rot. Bonds6

About 2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid

2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid (PubChem CID 122704456) has the molecular formula C17H14ClF3N6O3 and a molecular weight of 442.79 g/mol. Its IUPAC name is 2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid
PubChem CID122704456
Molecular FormulaC17H14ClF3N6O3
Molecular Weight442.79 g/mol
Exact Mass442.08
IUPAC Name2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid
SMILES[H]/N=C(/c1cc(F)c(F)c2nc(NCCNC(=O)O)[nH]c12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClF3N6O3/c18-9-5-7(1-2-10(9)19)27(30)15(22)8-6-11(20)12(21)14-13(8)25-16(26-14)23-3-4-24-17(28)29/h1-2,5-6,22,24,30H,3-4H2,(H,28,29)(H2,23,25,26)/b22-15-
InChIKeyKPQPJEZXDJZBLC-JCMHNJIXSA-N
XLogP3.53
TPSA137.36 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.79
LogP ≤ 53.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

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
3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid
CID 122704237
N-(3-chloro-4-fluorophenyl)-7-fluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122704255
N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122704382
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-[[(1S,3S)-3-(dimethylamino)cyclohexyl]amino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 140863093
[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)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide
CID 122704516
N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122704411
N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704611
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 2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid?
The IUPAC name of 2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid (CID 122704456) is 2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid is [H]/N=C(/c1cc(F)c(F)c2nc(NCCNC(=O)O)[nH]c12)N(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid?
The InChIKey is KPQPJEZXDJZBLC-JCMHNJIXSA-N. The full InChI is InChI=1S/C17H14ClF3N6O3/c18-9-5-7(1-2-10(9)19)27(30)15(22)8-6-11(20)12(21)14-13(8)25-16(26-14)23-3-4-24-17(28)29/h1-2,5-6,22,24,30H,3-4H2,(H,28,29)(H2,23,25,26)/b22-15-.
What are the key properties of 2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid?
2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid has a molecular weight of 442.79 g/mol, XLogP of 3.53, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid is sourced from PubChem (CID 122704456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).