6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole

C25H25FN4O3S — CID 23145205

IUPAC6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole
SMILESCC(F)C1CCCN1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H25FN4O3S/c1-16(26)22-7-5-13-30(22)23-14-20-21(29-25(28-20)19-6-3-4-12-27-19)15-24(23)33-17-8-10-18(11-9-17)34(2,31)32/h3-4,6,8-12,14-16,22H,5,7,13H2,1-2H3,(H,28,29)
InChIKeyGURAZBCROVUJGV-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.15
Rot. Bonds6

About 6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole

6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole (PubChem CID 23145205) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is 6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole
PubChem CID23145205
Molecular FormulaC25H25FN4O3S
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC Name6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole
SMILESCC(F)C1CCCN1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H25FN4O3S/c1-16(26)22-7-5-13-30(22)23-14-20-21(29-25(28-20)19-6-3-4-12-27-19)15-24(23)33-17-8-10-18(11-9-17)34(2,31)32/h3-4,6,8-12,14-16,22H,5,7,13H2,1-2H3,(H,28,29)
InChIKeyGURAZBCROVUJGV-UHFFFAOYSA-N
XLogP5.15
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole?
The IUPAC name of 6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole (CID 23145205) is 6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole.
What is the SMILES notation for 6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole?
The canonical SMILES for 6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole is CC(F)C1CCCN1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole?
The InChIKey is GURAZBCROVUJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-16(26)22-7-5-13-30(22)23-14-20-21(29-25(28-20)19-6-3-4-12-27-19)15-24(23)33-17-8-10-18(11-9-17)34(2,31)32/h3-4,6,8-12,14-16,22H,5,7,13H2,1-2H3,(H,28,29).
What are the key properties of 6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole?
6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole has a molecular weight of 480.57 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole is sourced from PubChem (CID 23145205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).