[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

C22H16F2N4O2 — CID 59803853

IUPAC[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESOC(c1cc(F)c(OCc2nc3ccccc3[nH]2)cc1F)c1c[nH]c2ncccc12
InChIInChI=1S/C22H16F2N4O2/c23-15-9-19(30-11-20-27-17-5-1-2-6-18(17)28-20)16(24)8-13(15)21(29)14-10-26-22-12(14)4-3-7-25-22/h1-10,21,29H,11H2,(H,25,26)(H,27,28)
InChIKeyHTRFCKPCZIYYLW-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.38
Rot. Bonds5

About [4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (PubChem CID 59803853) has the molecular formula C22H16F2N4O2 and a molecular weight of 406.39 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
PubChem CID59803853
Molecular FormulaC22H16F2N4O2
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESOC(c1cc(F)c(OCc2nc3ccccc3[nH]2)cc1F)c1c[nH]c2ncccc12
InChIInChI=1S/C22H16F2N4O2/c23-15-9-19(30-11-20-27-17-5-1-2-6-18(17)28-20)16(24)8-13(15)21(29)14-10-26-22-12(14)4-3-7-25-22/h1-10,21,29H,11H2,(H,25,26)(H,27,28)
InChIKeyHTRFCKPCZIYYLW-UHFFFAOYSA-N
XLogP4.38
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (CID 59803853) is [4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.
What is the SMILES notation for [4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The canonical SMILES for [4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is OC(c1cc(F)c(OCc2nc3ccccc3[nH]2)cc1F)c1c[nH]c2ncccc12.
What is the InChIKey of [4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The InChIKey is HTRFCKPCZIYYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O2/c23-15-9-19(30-11-20-27-17-5-1-2-6-18(17)28-20)16(24)8-13(15)21(29)14-10-26-22-12(14)4-3-7-25-22/h1-10,21,29H,11H2,(H,25,26)(H,27,28).
What are the key properties of [4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol has a molecular weight of 406.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is sourced from PubChem (CID 59803853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).