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

C17H14ClF3N6O2 — CID 122704271

IUPAC3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide
SMILES[H]/N=C(/c1cc(F)c(F)c2nc(NCCC(N)=O)[nH]c12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClF3N6O2/c18-9-5-7(1-2-10(9)19)27(29)16(23)8-6-11(20)13(21)15-14(8)25-17(26-15)24-4-3-12(22)28/h1-2,5-6,23,29H,3-4H2,(H2,22,28)(H2,24,25,26)/b23-16-
InChIKeyBGEYDFDRHFEVFA-KQWNVCNZSA-N
MW426.79 g/mol
LogP3.14
Rot. Bonds6

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

3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide (PubChem CID 122704271) has the molecular formula C17H14ClF3N6O2 and a molecular weight of 426.79 g/mol. Its IUPAC name is 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide.

Molecular Properties

Compound Name3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide
PubChem CID122704271
Molecular FormulaC17H14ClF3N6O2
Molecular Weight426.79 g/mol
Exact Mass426.08
IUPAC Name3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide
SMILES[H]/N=C(/c1cc(F)c(F)c2nc(NCCC(N)=O)[nH]c12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClF3N6O2/c18-9-5-7(1-2-10(9)19)27(29)16(23)8-6-11(20)13(21)15-14(8)25-17(26-15)24-4-3-12(22)28/h1-2,5-6,23,29H,3-4H2,(H2,22,28)(H2,24,25,26)/b23-16-
InChIKeyBGEYDFDRHFEVFA-KQWNVCNZSA-N
XLogP3.14
TPSA131.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.79
LogP ≤ 53.14
H-Bond Donors ≤ 55
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

2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid
CID 122704456
2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122704506
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
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)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide
CID 122704516
[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-[(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 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide?
The IUPAC name of 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide (CID 122704271) is 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide.
What is the SMILES notation for 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide?
The canonical SMILES for 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide is [H]/N=C(/c1cc(F)c(F)c2nc(NCCC(N)=O)[nH]c12)N(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide?
The InChIKey is BGEYDFDRHFEVFA-KQWNVCNZSA-N. The full InChI is InChI=1S/C17H14ClF3N6O2/c18-9-5-7(1-2-10(9)19)27(29)16(23)8-6-11(20)13(21)15-14(8)25-17(26-15)24-4-3-12(22)28/h1-2,5-6,23,29H,3-4H2,(H2,22,28)(H2,24,25,26)/b23-16-.
What are the key properties of 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide?
3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide has a molecular weight of 426.79 g/mol, XLogP of 3.14, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide is sourced from PubChem (CID 122704271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).