1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate

C34H31F2N5O3 — CID 156731273

About 1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate

1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate (PubChem CID 156731273) has the molecular formula C34H31F2N5O3 and a molecular weight of 595.65 g/mol. Its IUPAC name is 1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: 1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate
• PubChem CID: 156731273
• Molecular Formula: C34H31F2N5O3
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.24
• IUPAC Name: 1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate
• SMILES: CN1CCC1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C)c2c1
• InChI: InChI=1S/C30H22F2N4O3.C4H9N/c1-36-27-14-21(30(37)38-2)10-11-26(27)34-28(36)15-19-8-9-20(13-24(19)32)25-4-3-5-29(35-25)39-17-22-7-6-18(16-33)12-23(22)31;1-5-3-2-4-5/h3-14H,15,17H2,1-2H3;2-4H2,1H3
• InChIKey: HIVJIXVPADJNHQ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 93.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate?

The IUPAC name of 1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate (CID 156731273) is 1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate.

What is the SMILES notation for 1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate?

The canonical SMILES for 1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate is CN1CCC1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C)c2c1.

What is the InChIKey of 1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate?

The InChIKey is HIVJIXVPADJNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2N4O3.C4H9N/c1-36-27-14-21(30(37)38-2)10-11-26(27)34-28(36)15-19-8-9-20(13-24(19)32)25-4-3-5-29(35-25)39-17-22-7-6-18(16-33)12-23(22)31;1-5-3-2-4-5/h3-14H,15,17H2,1-2H3;2-4H2,1H3.

What are the key properties of 1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate?

1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate has a molecular weight of 595.65 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 156731273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).