2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole

C22H17ClF3N5 — CID 69338475

IUPAC2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)C1CCN(c2cccc3[nH]c(-c4ccc(-c5ncccc5Cl)cn4)nc23)C1
InChIInChI=1S/C22H17ClF3N5/c23-15-3-2-9-27-19(15)13-6-7-17(28-11-13)21-29-16-4-1-5-18(20(16)30-21)31-10-8-14(12-31)22(24,25)26/h1-7,9,11,14H,8,10,12H2,(H,29,30)
InChIKeyQJFUIEMFRUXLPZ-UHFFFAOYSA-N
MW443.86 g/mol
LogP5.73
Rot. Bonds3

About 2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole

2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole (PubChem CID 69338475) has the molecular formula C22H17ClF3N5 and a molecular weight of 443.86 g/mol. Its IUPAC name is 2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole
PubChem CID69338475
Molecular FormulaC22H17ClF3N5
Molecular Weight443.86 g/mol
Exact Mass443.11
IUPAC Name2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)C1CCN(c2cccc3[nH]c(-c4ccc(-c5ncccc5Cl)cn4)nc23)C1
InChIInChI=1S/C22H17ClF3N5/c23-15-3-2-9-27-19(15)13-6-7-17(28-11-13)21-29-16-4-1-5-18(20(16)30-21)31-10-8-14(12-31)22(24,25)26/h1-7,9,11,14H,8,10,12H2,(H,29,30)
InChIKeyQJFUIEMFRUXLPZ-UHFFFAOYSA-N
XLogP5.73
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.86
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole (CID 69338475) is 2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole is FC(F)(F)C1CCN(c2cccc3[nH]c(-c4ccc(-c5ncccc5Cl)cn4)nc23)C1.
What is the InChIKey of 2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole?
The InChIKey is QJFUIEMFRUXLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5/c23-15-3-2-9-27-19(15)13-6-7-17(28-11-13)21-29-16-4-1-5-18(20(16)30-21)31-10-8-14(12-31)22(24,25)26/h1-7,9,11,14H,8,10,12H2,(H,29,30).
What are the key properties of 2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole?
2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole has a molecular weight of 443.86 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 69338475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).