4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C34H36FN5O3 — CID 165008704

IUPAC4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2c(C3CC3)cc(C(C)=O)cc21
InChIInChI=1S/C34H36FN5O3/c1-22(41)27-17-28(24-8-9-24)34-31(18-27)40(14-15-42-2)32(38-34)20-39-12-10-25(11-13-39)30-4-3-5-33(37-30)43-21-26-7-6-23(19-36)16-29(26)35/h3-7,16-18,24-25H,8-15,20-21H2,1-2H3
InChIKeyGNZTYDTUENVPOQ-UHFFFAOYSA-N
MW581.69 g/mol
LogP6.13
Rot. Bonds11

About 4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 165008704) has the molecular formula C34H36FN5O3 and a molecular weight of 581.69 g/mol. Its IUPAC name is 4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
PubChem CID165008704
Molecular FormulaC34H36FN5O3
Molecular Weight581.69 g/mol
Exact Mass581.28
IUPAC Name4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2c(C3CC3)cc(C(C)=O)cc21
InChIInChI=1S/C34H36FN5O3/c1-22(41)27-17-28(24-8-9-24)34-31(18-27)40(14-15-42-2)32(38-34)20-39-12-10-25(11-13-39)30-4-3-5-33(37-30)43-21-26-7-6-23(19-36)16-29(26)35/h3-7,16-18,24-25H,8-15,20-21H2,1-2H3
InChIKeyGNZTYDTUENVPOQ-UHFFFAOYSA-N
XLogP6.13
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-cycloprop-2-yn-1-yl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 168866553
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587673
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-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 168866551
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylate
CID 163370782
3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide
CID 178135381
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164787168
4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 164972430
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 176656111
N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide
CID 178135574
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole
CID 175799455
4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 178135051

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 165008704) is 4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is COCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2c(C3CC3)cc(C(C)=O)cc21.
What is the InChIKey of 4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is GNZTYDTUENVPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O3/c1-22(41)27-17-28(24-8-9-24)34-31(18-27)40(14-15-42-2)32(38-34)20-39-12-10-25(11-13-39)30-4-3-5-33(37-30)43-21-26-7-6-23(19-36)16-29(26)35/h3-7,16-18,24-25H,8-15,20-21H2,1-2H3.
What are the key properties of 4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 581.69 g/mol, XLogP of 6.13, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 165008704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).