N-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane

C41H53FN6O4 — CID 178135391

IUPACN-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane
SMILESCC.CCC(C)OCC(C)(C)NC(=O)c1ccc2nc(CN3CC(C)C(c4cccc(OCc5ccc(C#N)cc5F)n4)C3)n(CC3CCO3)c2c1
InChIInChI=1S/C39H47FN6O4.C2H6/c1-6-26(3)50-24-39(4,5)44-38(47)28-12-13-34-35(17-28)46(20-30-14-15-48-30)36(42-34)22-45-19-25(2)31(21-45)33-8-7-9-37(43-33)49-23-29-11-10-27(18-41)16-32(29)40;1-2/h7-13,16-17,25-26,30-31H,6,14-15,19-24H2,1-5H3,(H,44,47);1-2H3
InChIKeyCXKVBJXGLCGUNR-UHFFFAOYSA-N
MW712.91 g/mol
LogP7.40
Rot. Bonds14

About N-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane

N-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane (PubChem CID 178135391) has the molecular formula C41H53FN6O4 and a molecular weight of 712.91 g/mol. Its IUPAC name is N-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane.

Molecular Properties

Compound NameN-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane
PubChem CID178135391
Molecular FormulaC41H53FN6O4
Molecular Weight712.91 g/mol
Exact Mass712.41
IUPAC NameN-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane
SMILESCC.CCC(C)OCC(C)(C)NC(=O)c1ccc2nc(CN3CC(C)C(c4cccc(OCc5ccc(C#N)cc5F)n4)C3)n(CC3CCO3)c2c1
InChIInChI=1S/C39H47FN6O4.C2H6/c1-6-26(3)50-24-39(4,5)44-38(47)28-12-13-34-35(17-28)46(20-30-14-15-48-30)36(42-34)22-45-19-25(2)31(21-45)33-8-7-9-37(43-33)49-23-29-11-10-27(18-41)16-32(29)40;1-2/h7-13,16-17,25-26,30-31H,6,14-15,19-24H2,1-5H3,(H,44,47);1-2H3
InChIKeyCXKVBJXGLCGUNR-UHFFFAOYSA-N
XLogP7.40
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.91
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane with MolForge

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Related Compounds

2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 178135581
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 178135569
2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 168935475
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611115
2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171475197
2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 178135510
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
methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522697
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
ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 178135469
methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 163253294
4-[[6-[4-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 160914664

Frequently Asked Questions

What is the IUPAC name of N-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane?
The IUPAC name of N-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane (CID 178135391) is N-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane.
What is the SMILES notation for N-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane?
The canonical SMILES for N-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane is CC.CCC(C)OCC(C)(C)NC(=O)c1ccc2nc(CN3CC(C)C(c4cccc(OCc5ccc(C#N)cc5F)n4)C3)n(CC3CCO3)c2c1.
What is the InChIKey of N-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane?
The InChIKey is CXKVBJXGLCGUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN6O4.C2H6/c1-6-26(3)50-24-39(4,5)44-38(47)28-12-13-34-35(17-28)46(20-30-14-15-48-30)36(42-34)22-45-19-25(2)31(21-45)33-8-7-9-37(43-33)49-23-29-11-10-27(18-41)16-32(29)40;1-2/h7-13,16-17,25-26,30-31H,6,14-15,19-24H2,1-5H3,(H,44,47);1-2H3.
What are the key properties of N-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane?
N-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane has a molecular weight of 712.91 g/mol, XLogP of 7.40, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butan-2-yloxy-2-methylpropan-2-yl)-2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide;ethane is sourced from PubChem (CID 178135391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).