3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C24H18FN5O2 — CID 24952375

IUPAC3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCOc1cc(Cc2c[nH]c3ncc(C#N)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H18FN5O2/c1-31-21-8-15(7-16-12-28-24-17(16)6-14(10-26)11-27-24)18(25)9-22(21)32-13-23-29-19-4-2-3-5-20(19)30-23/h2-6,8-9,11-12H,7,13H2,1H3,(H,27,28)(H,29,30)
InChIKeyZBWLTDPDYJVHGO-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.63
Rot. Bonds6

About 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 24952375) has the molecular formula C24H18FN5O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID24952375
Molecular FormulaC24H18FN5O2
Molecular Weight427.44 g/mol
Exact Mass427.14
IUPAC Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCOc1cc(Cc2c[nH]c3ncc(C#N)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H18FN5O2/c1-31-21-8-15(7-16-12-28-24-17(16)6-14(10-26)11-27-24)18(25)9-22(21)32-13-23-29-19-4-2-3-5-20(19)30-23/h2-6,8-9,11-12H,7,13H2,1H3,(H,27,28)(H,29,30)
InChIKeyZBWLTDPDYJVHGO-UHFFFAOYSA-N
XLogP4.63
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 24952375) is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is COc1cc(Cc2c[nH]c3ncc(C#N)cc23)c(F)cc1OCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is ZBWLTDPDYJVHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2/c1-31-21-8-15(7-16-12-28-24-17(16)6-14(10-26)11-27-24)18(25)9-22(21)32-13-23-29-19-4-2-3-5-20(19)30-23/h2-6,8-9,11-12H,7,13H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 427.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 24952375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).