2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane

C31H30F2N4O4 — CID 166114071

About 2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane

2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane (PubChem CID 166114071) has the molecular formula C31H30F2N4O4 and a molecular weight of 560.60 g/mol. Its IUPAC name is 2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane.

Molecular Properties

• Compound Name: 2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane
• PubChem CID: 166114071
• Molecular Formula: C31H30F2N4O4
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.22
• IUPAC Name: 2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane
• SMILES: C1COC1.Cn1c(CN2C=CCC2)nc2c(F)cc(C(=O)O)cc21.N#Cc1ccc(OCc2ccccc2)c(F)c1
• InChI: InChI=1S/C14H14FN3O2.C14H10FNO.C3H6O/c1-17-11-7-9(14(19)20)6-10(15)13(11)16-12(17)8-18-4-2-3-5-18;15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11;1-2-4-3-1/h2,4,6-7H,3,5,8H2,1H3,(H,19,20);1-8H,10H2;1-3H2
• InChIKey: KPTMOIKLDNAXTA-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 100.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane?

The IUPAC name of 2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane (CID 166114071) is 2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane.

What is the SMILES notation for 2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane?

The canonical SMILES for 2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane is C1COC1.Cn1c(CN2C=CCC2)nc2c(F)cc(C(=O)O)cc21.N#Cc1ccc(OCc2ccccc2)c(F)c1.

What is the InChIKey of 2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane?

The InChIKey is KPTMOIKLDNAXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2.C14H10FNO.C3H6O/c1-17-11-7-9(14(19)20)6-10(15)13(11)16-12(17)8-18-4-2-3-5-18;15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11;1-2-4-3-1/h2,4,6-7H,3,5,8H2,1H3,(H,19,20);1-8H,10H2;1-3H2.

What are the key properties of 2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane?

2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane has a molecular weight of 560.60 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane is sourced from PubChem (CID 166114071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).