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

C32H33ClFN7O3 — CID 134611164

IUPAC2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(Cl)cc4F)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H33ClFN7O3/c1-3-38-20-35-15-25(38)17-41-28-13-22(32(42)43)8-10-27(28)36-30(41)18-39-11-12-40(16-21(39)2)29-5-4-6-31(37-29)44-19-23-7-9-24(33)14-26(23)34/h4-10,13-15,20-21H,3,11-12,16-19H2,1-2H3,(H,42,43)/t21-/m0/s1
InChIKeyJTLADJZARDLFCQ-NRFANRHFSA-N
MW618.11 g/mol
LogP5.48
Rot. Bonds10

About 2-[[(2S)-4-[6-[(4-chloro-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-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 134611164) has the molecular formula C32H33ClFN7O3 and a molecular weight of 618.11 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(4-chloro-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-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID134611164
Molecular FormulaC32H33ClFN7O3
Molecular Weight618.11 g/mol
Exact Mass617.23
IUPAC Name2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(Cl)cc4F)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H33ClFN7O3/c1-3-38-20-35-15-25(38)17-41-28-13-22(32(42)43)8-10-27(28)36-30(41)18-39-11-12-40(16-21(39)2)29-5-4-6-31(37-29)44-19-23-7-9-24(33)14-26(23)34/h4-10,13-15,20-21H,3,11-12,16-19H2,1-2H3,(H,42,43)/t21-/m0/s1
InChIKeyJTLADJZARDLFCQ-NRFANRHFSA-N
XLogP5.48
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.11
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[6-[(4-chloro-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-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 134611164) is 2-[[(2S)-4-[6-[(4-chloro-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-chloro-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-chloro-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(Cl)cc4F)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is JTLADJZARDLFCQ-NRFANRHFSA-N. The full InChI is InChI=1S/C32H33ClFN7O3/c1-3-38-20-35-15-25(38)17-41-28-13-22(32(42)43)8-10-27(28)36-30(41)18-39-11-12-40(16-21(39)2)29-5-4-6-31(37-29)44-19-23-7-9-24(33)14-26(23)34/h4-10,13-15,20-21H,3,11-12,16-19H2,1-2H3,(H,42,43)/t21-/m0/s1.
What are the key properties of 2-[[(2S)-4-[6-[(4-chloro-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-chloro-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 618.11 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-[6-[(4-chloro-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 134611164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).