1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole

C21H12ClF2N5 — CID 22032100

IUPAC1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole
SMILESFc1ccc(-c2[nH]ncc2-c2ccc3ncn(-c4ccc(Cl)cn4)c3c2)c(F)c1
InChIInChI=1S/C21H12ClF2N5/c22-13-2-6-20(25-9-13)29-11-26-18-5-1-12(7-19(18)29)16-10-27-28-21(16)15-4-3-14(23)8-17(15)24/h1-11H,(H,27,28)
InChIKeySHLYFPQTPJSWKX-UHFFFAOYSA-N
MW407.81 g/mol
LogP5.41
Rot. Bonds3

About 1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole

1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole (PubChem CID 22032100) has the molecular formula C21H12ClF2N5 and a molecular weight of 407.81 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole
PubChem CID22032100
Molecular FormulaC21H12ClF2N5
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC Name1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole
SMILESFc1ccc(-c2[nH]ncc2-c2ccc3ncn(-c4ccc(Cl)cn4)c3c2)c(F)c1
InChIInChI=1S/C21H12ClF2N5/c22-13-2-6-20(25-9-13)29-11-26-18-5-1-12(7-19(18)29)16-10-27-28-21(16)15-4-3-14(23)8-17(15)24/h1-11H,(H,27,28)
InChIKeySHLYFPQTPJSWKX-UHFFFAOYSA-N
XLogP5.41
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.81
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole (CID 22032100) is 1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole is Fc1ccc(-c2[nH]ncc2-c2ccc3ncn(-c4ccc(Cl)cn4)c3c2)c(F)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole?
The InChIKey is SHLYFPQTPJSWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2N5/c22-13-2-6-20(25-9-13)29-11-26-18-5-1-12(7-19(18)29)16-10-27-28-21(16)15-4-3-14(23)8-17(15)24/h1-11H,(H,27,28).
What are the key properties of 1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole?
1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole has a molecular weight of 407.81 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]benzimidazole is sourced from PubChem (CID 22032100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).