2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid

C32H30FN7O3 — CID 162716099

About 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 162716099) has the molecular formula C32H30FN7O3 and a molecular weight of 579.64 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 162716099
• Molecular Formula: C32H30FN7O3
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.24
• IUPAC Name: 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: C[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1Cc1ccc[nH]1
• InChI: InChI=1S/C32H30FN7O3/c1-21-17-39(29-5-2-6-31(37-29)43-20-24-8-7-22(16-34)14-26(24)33)13-12-38(21)19-30-36-27-10-9-23(32(41)42)15-28(27)40(30)18-25-4-3-11-35-25/h2-11,14-15,21,35H,12-13,17-20H2,1H3,(H,41,42)/t21-/m0/s1
• InChIKey: BYOHBMINEGQLKH-NRFANRHFSA-N
• XLogP: 4.81
• TPSA: 123.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 162716099) is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid is C[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1Cc1ccc[nH]1.

What is the InChIKey of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is BYOHBMINEGQLKH-NRFANRHFSA-N. The full InChI is InChI=1S/C32H30FN7O3/c1-21-17-39(29-5-2-6-31(37-29)43-20-24-8-7-22(16-34)14-26(24)33)13-12-38(21)19-30-36-27-10-9-23(32(41)42)15-28(27)40(30)18-25-4-3-11-35-25/h2-11,14-15,21,35H,12-13,17-20H2,1H3,(H,41,42)/t21-/m0/s1.

What are the key properties of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 579.64 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162716099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).