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

C33H33FN8O3 — CID 139208577

IUPAC2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C33H33FN8O3/c1-3-39-21-36-16-26(39)18-42-29-14-24(33(43)44)9-10-28(29)37-31(42)19-40-11-12-41(17-22(40)2)30-5-4-6-32(38-30)45-20-25-8-7-23(15-35)13-27(25)34/h4-10,13-14,16,21-22H,3,11-12,17-20H2,1-2H3,(H,43,44)/t22-/m0/s1
InChIKeyGAOPVLGZOUBZDB-QFIPXVFZSA-N
MW608.68 g/mol
LogP4.69
Rot. Bonds10

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

2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208577) has the molecular formula C33H33FN8O3 and a molecular weight of 608.68 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID139208577
Molecular FormulaC33H33FN8O3
Molecular Weight608.68 g/mol
Exact Mass608.27
IUPAC Name2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C33H33FN8O3/c1-3-39-21-36-16-26(39)18-42-29-14-24(33(43)44)9-10-28(29)37-31(42)19-40-11-12-41(17-22(40)2)30-5-4-6-32(38-30)45-20-25-8-7-23(15-35)13-27(25)34/h4-10,13-14,16,21-22H,3,11-12,17-20H2,1-2H3,(H,43,44)/t22-/m0/s1
InChIKeyGAOPVLGZOUBZDB-QFIPXVFZSA-N
XLogP4.69
TPSA125.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-[(3-ethylimidazol-4-yl)methyl]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-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 139208577) is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]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-[(3-ethylimidazol-4-yl)methyl]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-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is GAOPVLGZOUBZDB-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H33FN8O3/c1-3-39-21-36-16-26(39)18-42-29-14-24(33(43)44)9-10-28(29)37-31(42)19-40-11-12-41(17-22(40)2)30-5-4-6-32(38-30)45-20-25-8-7-23(15-35)13-27(25)34/h4-10,13-14,16,21-22H,3,11-12,17-20H2,1-2H3,(H,43,44)/t22-/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-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 608.68 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).