2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole

C26H24ClFN4OS — CID 169168324

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole (PubChem CID 169168324) has the molecular formula C26H24ClFN4OS and a molecular weight of 495.02 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole
• PubChem CID: 169168324
• Molecular Formula: C26H24ClFN4OS
• Molecular Weight: 495.02 g/mol
• Exact Mass: 494.13
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole
• SMILES: Cc1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2S
• InChI: InChI=1S/C26H24ClFN4OS/c1-17-5-8-24-23(13-17)29-25(32(24)34)15-31-11-9-18(10-12-31)22-3-2-4-26(30-22)33-16-19-6-7-20(27)14-21(19)28/h2-9,13-14,34H,10-12,15-16H2,1H3
• InChIKey: BETRUQXKTMWWOD-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 43.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.02
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole (CID 169168324) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole is Cc1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2S.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole?

The InChIKey is BETRUQXKTMWWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4OS/c1-17-5-8-24-23(13-17)29-25(32(24)34)15-31-11-9-18(10-12-31)22-3-2-4-26(30-22)33-16-19-6-7-20(27)14-21(19)28/h2-9,13-14,34H,10-12,15-16H2,1H3.

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole has a molecular weight of 495.02 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole is sourced from PubChem (CID 169168324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).