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

C23H26FN7O — CID 54449089

IUPAC2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCCC5CCCN5C)cc(F)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C23H26FN7O/c1-31-7-2-3-15(31)6-8-32-19-11-14(24)10-18-22(19)30-21(29-18)12-20-27-16-5-4-13(23(25)26)9-17(16)28-20/h4-5,9-11,15H,2-3,6-8,12H2,1H3,(H3,25,26)(H,27,28)(H,29,30)
InChIKeyWTQVVCPAEHMWOK-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.32
Rot. Bonds7

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

2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 54449089) has the molecular formula C23H26FN7O and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
PubChem CID54449089
Molecular FormulaC23H26FN7O
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC Name2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCCC5CCCN5C)cc(F)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C23H26FN7O/c1-31-7-2-3-15(31)6-8-32-19-11-14(24)10-18-22(19)30-21(29-18)12-20-27-16-5-4-13(23(25)26)9-17(16)28-20/h4-5,9-11,15H,2-3,6-8,12H2,1H3,(H3,25,26)(H,27,28)(H,29,30)
InChIKeyWTQVVCPAEHMWOK-UHFFFAOYSA-N
XLogP3.32
TPSA119.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (CID 54449089) is 2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCCC5CCCN5C)cc(F)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is WTQVVCPAEHMWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O/c1-31-7-2-3-15(31)6-8-32-19-11-14(24)10-18-22(19)30-21(29-18)12-20-27-16-5-4-13(23(25)26)9-17(16)28-20/h4-5,9-11,15H,2-3,6-8,12H2,1H3,(H3,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 435.51 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 54449089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).