3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile

C30H29FN8O — CID 175799581

IUPAC3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
SMILESCn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccccc21
InChIInChI=1S/C30H29FN8O/c1-36-21-33-17-24(36)18-39-27-6-3-2-5-26(27)34-29(39)19-37-11-13-38(14-12-37)28-7-4-8-30(35-28)40-20-23-10-9-22(16-32)15-25(23)31/h2-10,15,17,21H,11-14,18-20H2,1H3
InChIKeyOUOHZNLLZOGHCV-UHFFFAOYSA-N
MW536.62 g/mol
LogP4.13
Rot. Bonds8

About 3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile

3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 175799581) has the molecular formula C30H29FN8O and a molecular weight of 536.62 g/mol. Its IUPAC name is 3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
PubChem CID175799581
Molecular FormulaC30H29FN8O
Molecular Weight536.62 g/mol
Exact Mass536.24
IUPAC Name3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
SMILESCn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccccc21
InChIInChI=1S/C30H29FN8O/c1-36-21-33-17-24(36)18-39-27-6-3-2-5-26(27)34-29(39)19-37-11-13-38(14-12-37)28-7-4-8-30(35-28)40-20-23-10-9-22(16-32)15-25(23)31/h2-10,15,17,21H,11-14,18-20H2,1H3
InChIKeyOUOHZNLLZOGHCV-UHFFFAOYSA-N
XLogP4.13
TPSA88.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile with MolForge

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Related Compounds

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
CID 134611101
4-[[6-[4-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175799446
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737355
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid
CID 166913329
3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175799448
2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 156900064
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide
CID 172528280
2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 170764823
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
4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 164544839
4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 135133905
2-[[4-[6-[(4-ethynyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170267182

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile (CID 175799581) is 3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile is Cn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccccc21.
What is the InChIKey of 3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is OUOHZNLLZOGHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O/c1-36-21-33-17-24(36)18-39-27-6-3-2-5-26(27)34-29(39)19-37-11-13-38(14-12-37)28-7-4-8-30(35-28)40-20-23-10-9-22(16-32)15-25(23)31/h2-10,15,17,21H,11-14,18-20H2,1H3.
What are the key properties of 3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile?
3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 536.62 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 175799581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).