4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C31H31F5N10O2 — CID 167011248

IUPAC4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2nc(C3CCN(Cc4nc(/C=C(\N)c5n[nH]c(C(F)(F)F)n5)c(N)n4CC4CCO4)CC3)ccc2F)c(F)c1
InChIInChI=1S/C31H31F5N10O2/c32-21-3-4-24(41-29(21)48-16-19-2-1-17(13-37)11-22(19)33)18-5-8-45(9-6-18)15-26-40-25(27(39)46(26)14-20-7-10-47-20)12-23(38)28-42-30(44-43-28)31(34,35)36/h1-4,11-12,18,20H,5-10,14-16,38-39H2,(H,42,43,44)/b23-12-
InChIKeyUTMFGSTUPFHIAH-FMCGGJTJSA-N
MW670.65 g/mol
LogP4.35
Rot. Bonds10

About 4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 167011248) has the molecular formula C31H31F5N10O2 and a molecular weight of 670.65 g/mol. Its IUPAC name is 4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
PubChem CID167011248
Molecular FormulaC31H31F5N10O2
Molecular Weight670.65 g/mol
Exact Mass670.26
IUPAC Name4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2nc(C3CCN(Cc4nc(/C=C(\N)c5n[nH]c(C(F)(F)F)n5)c(N)n4CC4CCO4)CC3)ccc2F)c(F)c1
InChIInChI=1S/C31H31F5N10O2/c32-21-3-4-24(41-29(21)48-16-19-2-1-17(13-37)11-22(19)33)18-5-8-45(9-6-18)15-26-40-25(27(39)46(26)14-20-7-10-47-20)12-23(38)28-42-30(44-43-28)31(34,35)36/h1-4,11-12,18,20H,5-10,14-16,38-39H2,(H,42,43,44)/b23-12-
InChIKeyUTMFGSTUPFHIAH-FMCGGJTJSA-N
XLogP4.35
TPSA169.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.65
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile with MolForge

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Related Compounds

4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 167010248
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
3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175799448
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile
CID 169090513
3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 177190252
6-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
CID 167010345
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 134611095
6-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
CID 169090778
4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 168757436
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide
CID 170427905
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 162517525
4-[[6-[4-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 165008701

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 167011248) is 4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2nc(C3CCN(Cc4nc(/C=C(\N)c5n[nH]c(C(F)(F)F)n5)c(N)n4CC4CCO4)CC3)ccc2F)c(F)c1.
What is the InChIKey of 4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is UTMFGSTUPFHIAH-FMCGGJTJSA-N. The full InChI is InChI=1S/C31H31F5N10O2/c32-21-3-4-24(41-29(21)48-16-19-2-1-17(13-37)11-22(19)33)18-5-8-45(9-6-18)15-26-40-25(27(39)46(26)14-20-7-10-47-20)12-23(38)28-42-30(44-43-28)31(34,35)36/h1-4,11-12,18,20H,5-10,14-16,38-39H2,(H,42,43,44)/b23-12-.
What are the key properties of 4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 670.65 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 167011248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).