methyl 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate

C32H30FN7O3S — CID 174140441

About methyl 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 174140441) has the molecular formula C32H30FN7O3S and a molecular weight of 611.70 g/mol. Its IUPAC name is methyl 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 174140441
• Molecular Formula: C32H30FN7O3S
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.21
• IUPAC Name: methyl 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)C[C@@H]3C)n(Cc3cncs3)c2c1
• InChI: InChI=1S/C32H30FN7O3S/c1-21-16-39(29-4-3-5-31(37-29)43-19-24-7-6-22(14-34)12-26(24)33)11-10-38(21)18-30-36-27-9-8-23(32(41)42-2)13-28(27)40(30)17-25-15-35-20-44-25/h3-9,12-13,15,20-21H,10-11,16-19H2,1-2H3/t21-/m0/s1
• InChIKey: HJCXEQZRLOOFKM-NRFANRHFSA-N
• XLogP: 5.02
• TPSA: 109.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate (CID 174140441) is methyl 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)C[C@@H]3C)n(Cc3cncs3)c2c1.

What is the InChIKey of methyl 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is HJCXEQZRLOOFKM-NRFANRHFSA-N. The full InChI is InChI=1S/C32H30FN7O3S/c1-21-16-39(29-4-3-5-31(37-29)43-19-24-7-6-22(14-34)12-26(24)33)11-10-38(21)18-30-36-27-9-8-23(32(41)42-2)13-28(27)40(30)17-25-15-35-20-44-25/h3-9,12-13,15,20-21H,10-11,16-19H2,1-2H3/t21-/m0/s1.

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

methyl 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 611.70 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 174140441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).