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

C31H33ClFN5O2S — CID 169168987

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-methyl-1-[(2-methylsulfanyloxetan-2-yl)methyl]benzimidazol-5-amine (PubChem CID 169168987) has the molecular formula C31H33ClFN5O2S and a molecular weight of 594.16 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-methyl-1-[(2-methylsulfanyloxetan-2-yl)methyl]benzimidazol-5-amine.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-methyl-1-[(2-methylsulfanyloxetan-2-yl)methyl]benzimidazol-5-amine
• PubChem CID: 169168987
• Molecular Formula: C31H33ClFN5O2S
• Molecular Weight: 594.16 g/mol
• Exact Mass: 593.20
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-methyl-1-[(2-methylsulfanyloxetan-2-yl)methyl]benzimidazol-5-amine
• SMILES: CNc1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2CC1(SC)CCO1
• InChI: InChI=1S/C31H33ClFN5O2S/c1-34-24-8-9-28-27(17-24)35-29(38(28)20-31(41-2)12-15-40-31)18-37-13-10-21(11-14-37)26-4-3-5-30(36-26)39-19-22-6-7-23(32)16-25(22)33/h3-10,16-17,34H,11-15,18-20H2,1-2H3
• InChIKey: WNOHDANRSDXBDS-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 64.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.16
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-N-methyl-1-[(2-methylsulfanyloxetan-2-yl)methyl]benzimidazol-5-amine?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-methyl-1-[(2-methylsulfanyloxetan-2-yl)methyl]benzimidazol-5-amine (CID 169168987) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-methyl-1-[(2-methylsulfanyloxetan-2-yl)methyl]benzimidazol-5-amine.

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

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-methyl-1-[(2-methylsulfanyloxetan-2-yl)methyl]benzimidazol-5-amine is CNc1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2CC1(SC)CCO1.

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

The InChIKey is WNOHDANRSDXBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O2S/c1-34-24-8-9-28-27(17-24)35-29(38(28)20-31(41-2)12-15-40-31)18-37-13-10-21(11-14-37)26-4-3-5-30(36-26)39-19-22-6-7-23(32)16-25(22)33/h3-10,16-17,34H,11-15,18-20H2,1-2H3.

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-methyl-1-[(2-methylsulfanyloxetan-2-yl)methyl]benzimidazol-5-amine has a molecular weight of 594.16 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-methyl-1-[(2-methylsulfanyloxetan-2-yl)methyl]benzimidazol-5-amine is sourced from PubChem (CID 169168987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).