3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine

C23H15F2N5O — CID 59803857

IUPAC3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine
SMILES[C-]#[N+]c1cnc2[nH]cc(Cc3cc(F)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1
InChIInChI=1S/C23H15F2N5O/c1-26-15-8-16-14(10-27-23(16)28-11-15)6-13-7-18(25)21(9-17(13)24)31-12-22-29-19-4-2-3-5-20(19)30-22/h2-5,7-11H,6,12H2,(H,27,28)(H,29,30)
InChIKeyGXLWFXFKBSVPCQ-UHFFFAOYSA-N
MW415.40 g/mol
LogP5.44
Rot. Bonds5

About 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine

3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine (PubChem CID 59803857) has the molecular formula C23H15F2N5O and a molecular weight of 415.40 g/mol. Its IUPAC name is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine
PubChem CID59803857
Molecular FormulaC23H15F2N5O
Molecular Weight415.40 g/mol
Exact Mass415.12
IUPAC Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine
SMILES[C-]#[N+]c1cnc2[nH]cc(Cc3cc(F)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1
InChIInChI=1S/C23H15F2N5O/c1-26-15-8-16-14(10-27-23(16)28-11-15)6-13-7-18(25)21(9-17(13)24)31-12-22-29-19-4-2-3-5-20(19)30-22/h2-5,7-11H,6,12H2,(H,27,28)(H,29,30)
InChIKeyGXLWFXFKBSVPCQ-UHFFFAOYSA-N
XLogP5.44
TPSA70.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine (CID 59803857) is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine is [C-]#[N+]c1cnc2[nH]cc(Cc3cc(F)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1.
What is the InChIKey of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GXLWFXFKBSVPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N5O/c1-26-15-8-16-14(10-27-23(16)28-11-15)6-13-7-18(25)21(9-17(13)24)31-12-22-29-19-4-2-3-5-20(19)30-22/h2-5,7-11H,6,12H2,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 415.40 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59803857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).