1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole

C40H26ClF2N5 — CID 22031716

IUPAC1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole
SMILESFc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncn(-c4ccc(Cl)cn4)c3c2)c(F)c1
InChIInChI=1S/C40H26ClF2N5/c41-31-17-21-38(44-24-31)47-26-45-36-20-16-27(22-37(36)47)34-25-48(46-39(34)33-19-18-32(42)23-35(33)43)40(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-26H
InChIKeyZEFYPMMCMQBYRB-UHFFFAOYSA-N
MW650.13 g/mol
LogP9.72
Rot. Bonds7

About 1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole

1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole (PubChem CID 22031716) has the molecular formula C40H26ClF2N5 and a molecular weight of 650.13 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole
PubChem CID22031716
Molecular FormulaC40H26ClF2N5
Molecular Weight650.13 g/mol
Exact Mass649.18
IUPAC Name1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole
SMILESFc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncn(-c4ccc(Cl)cn4)c3c2)c(F)c1
InChIInChI=1S/C40H26ClF2N5/c41-31-17-21-38(44-24-31)47-26-45-36-20-16-27(22-37(36)47)34-25-48(46-39(34)33-19-18-32(42)23-35(33)43)40(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-26H
InChIKeyZEFYPMMCMQBYRB-UHFFFAOYSA-N
XLogP9.72
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole (CID 22031716) is 1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole is Fc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncn(-c4ccc(Cl)cn4)c3c2)c(F)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?
The InChIKey is ZEFYPMMCMQBYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26ClF2N5/c41-31-17-21-38(44-24-31)47-26-45-36-20-16-27(22-37(36)47)34-25-48(46-39(34)33-19-18-32(42)23-35(33)43)40(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-26H.
What are the key properties of 1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?
1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole has a molecular weight of 650.13 g/mol, XLogP of 9.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole is sourced from PubChem (CID 22031716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).