N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide

C21H23ClF2N6O2 — CID 122687710

IUPACN'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
SMILESCOCCN1CCC(Nc2nc3c(F)c(F)cc(/C(=N/c4cccc(Cl)c4)NO)c3[nH]2)C1
InChIInChI=1S/C21H23ClF2N6O2/c1-32-8-7-30-6-5-14(11-30)26-21-27-18-15(10-16(23)17(24)19(18)28-21)20(29-31)25-13-4-2-3-12(22)9-13/h2-4,9-10,14,31H,5-8,11H2,1H3,(H,25,29)(H2,26,27,28)
InChIKeySDXOHZROPRVEEK-UHFFFAOYSA-N
MW464.90 g/mol
LogP3.68
Rot. Bonds7

About N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide

N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide (PubChem CID 122687710) has the molecular formula C21H23ClF2N6O2 and a molecular weight of 464.90 g/mol. Its IUPAC name is N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
PubChem CID122687710
Molecular FormulaC21H23ClF2N6O2
Molecular Weight464.90 g/mol
Exact Mass464.15
IUPAC NameN'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
SMILESCOCCN1CCC(Nc2nc3c(F)c(F)cc(/C(=N/c4cccc(Cl)c4)NO)c3[nH]2)C1
InChIInChI=1S/C21H23ClF2N6O2/c1-32-8-7-30-6-5-14(11-30)26-21-27-18-15(10-16(23)17(24)19(18)28-21)20(29-31)25-13-4-2-3-12(22)9-13/h2-4,9-10,14,31H,5-8,11H2,1H3,(H,25,29)(H2,26,27,28)
InChIKeySDXOHZROPRVEEK-UHFFFAOYSA-N
XLogP3.68
TPSA97.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 53.68
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-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide
CID 122686608
N'-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide
CID 122704185
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'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide
CID 122704227
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-(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
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-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122704382
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097874
2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide
CID 95623046
1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 118060499

Frequently Asked Questions

What is the IUPAC name of N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide (CID 122687710) is N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide is COCCN1CCC(Nc2nc3c(F)c(F)cc(/C(=N/c4cccc(Cl)c4)NO)c3[nH]2)C1.
What is the InChIKey of N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide?
The InChIKey is SDXOHZROPRVEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N6O2/c1-32-8-7-30-6-5-14(11-30)26-21-27-18-15(10-16(23)17(24)19(18)28-21)20(29-31)25-13-4-2-3-12(22)9-13/h2-4,9-10,14,31H,5-8,11H2,1H3,(H,25,29)(H2,26,27,28).
What are the key properties of N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide?
N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide has a molecular weight of 464.90 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122687710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).