2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

C22H20FN7O3 — CID 54472204

IUPAC2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCCn5c(O)ccc5O)cc(F)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C22H20FN7O3/c23-12-8-15-21(16(9-12)33-6-5-30-19(31)3-4-20(30)32)29-18(28-15)10-17-26-13-2-1-11(22(24)25)7-14(13)27-17/h1-4,7-9,31-32H,5-6,10H2,(H3,24,25)(H,26,27)(H,28,29)
InChIKeyXJDAESCWSWEIJL-UHFFFAOYSA-N
MW449.45 g/mol
LogP2.74
Rot. Bonds7

About 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 54472204) has the molecular formula C22H20FN7O3 and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
PubChem CID54472204
Molecular FormulaC22H20FN7O3
Molecular Weight449.45 g/mol
Exact Mass449.16
IUPAC Name2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCCn5c(O)ccc5O)cc(F)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C22H20FN7O3/c23-12-8-15-21(16(9-12)33-6-5-30-19(31)3-4-20(30)32)29-18(28-15)10-17-26-13-2-1-11(22(24)25)7-14(13)27-17/h1-4,7-9,31-32H,5-6,10H2,(H3,24,25)(H,26,27)(H,28,29)
InChIKeyXJDAESCWSWEIJL-UHFFFAOYSA-N
XLogP2.74
TPSA161.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 52.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(1H-Benzoimidazol-4-yloxy)-ethyl]-[3-(5-fluoro-1H-indol-3-yl)-propyl]-amine
CID 9798593
Benzyl-[2-(2-trifluoromethyl-1H-benzoimidazol-4-yloxy)-ethyl]-amine
CID 9840672
Benzyl-[2-(2-methyl-1H-benzoimidazol-4-yloxy)-ethyl]-amine
CID 9925730
2-(Trifluoromethyl)-4-[2-[4-[2-(4-ethylphenyl)-1H-benzoimidazole-4-yl]piperazino]ethoxy]-1H-benzoimidazole
CID 25193700
2-((5-fluoro-7-methoxy-1H-benzo[d]imidazol-2-yl)methyl)-1H-benzo[d]imidazole-5-carboxamidine
CID 44407547
2-[(4,6-difluoro-7-hydroxy-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide
CID 44414211
2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410711
4-methoxy-2-methyl-5-(5-methyl-4-pyridin-3-yl-1H-imidazol-2-yl)-1H-benzimidazole
CID 10336077
1-[[4-(Benzylamino)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol
CID 44315211
2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
CID 75410683
2-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]ethanol
CID 155513500
5-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]pentan-1-ol
CID 155514268

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (CID 54472204) is 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCCn5c(O)ccc5O)cc(F)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is XJDAESCWSWEIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O3/c23-12-8-15-21(16(9-12)33-6-5-30-19(31)3-4-20(30)32)29-18(28-15)10-17-26-13-2-1-11(22(24)25)7-14(13)27-17/h1-4,7-9,31-32H,5-6,10H2,(H3,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 449.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 54472204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).