3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile

C32H27FN10OS — CID 168757369

IUPAC3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(C34CCN(Cc5nc6ccc(-c7nn[nH]n7)cc6n5Cc5cncs5)CC3C4)n2)c(F)c1
InChIInChI=1S/C32H27FN10OS/c33-25-10-20(13-34)4-5-22(25)18-44-30-3-1-2-28(37-30)32-8-9-42(15-23(32)12-32)17-29-36-26-7-6-21(31-38-40-41-39-31)11-27(26)43(29)16-24-14-35-19-45-24/h1-7,10-11,14,19,23H,8-9,12,15-18H2,(H,38,39,40,41)
InChIKeyZAIIERFSJROERZ-UHFFFAOYSA-N
MW618.70 g/mol
LogP4.87
Rot. Bonds9

About 3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile

3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 168757369) has the molecular formula C32H27FN10OS and a molecular weight of 618.70 g/mol. Its IUPAC name is 3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile
PubChem CID168757369
Molecular FormulaC32H27FN10OS
Molecular Weight618.70 g/mol
Exact Mass618.21
IUPAC Name3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(C34CCN(Cc5nc6ccc(-c7nn[nH]n7)cc6n5Cc5cncs5)CC3C4)n2)c(F)c1
InChIInChI=1S/C32H27FN10OS/c33-25-10-20(13-34)4-5-22(25)18-44-30-3-1-2-28(37-30)32-8-9-42(15-23(32)12-32)17-29-36-26-7-6-21(31-38-40-41-39-31)11-27(26)43(29)16-24-14-35-19-45-24/h1-7,10-11,14,19,23H,8-9,12,15-18H2,(H,38,39,40,41)
InChIKeyZAIIERFSJROERZ-UHFFFAOYSA-N
XLogP4.87
TPSA134.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile with MolForge

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Related Compounds

2-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 162737914
methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737515
2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 172514217
5-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-(oxetan-2-ylmethyl)imidazo[4,5-d][1,3]thiazole-2-carboxylic acid
CID 164760733
5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid
CID 164760615
CID 169290651
CID 169290651
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
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175640009
2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737872
2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid
CID 169290620
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-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 164708977

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile (CID 168757369) is 3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile is N#Cc1ccc(COc2cccc(C34CCN(Cc5nc6ccc(-c7nn[nH]n7)cc6n5Cc5cncs5)CC3C4)n2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is ZAIIERFSJROERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN10OS/c33-25-10-20(13-34)4-5-22(25)18-44-30-3-1-2-28(37-30)32-8-9-42(15-23(32)12-32)17-29-36-26-7-6-21(31-38-40-41-39-31)11-27(26)43(29)16-24-14-35-19-45-24/h1-7,10-11,14,19,23H,8-9,12,15-18H2,(H,38,39,40,41).
What are the key properties of 3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile?
3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 618.70 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 168757369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).