aminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten

C38H51FN7O4SW-3 — CID 178135724

IUPACaminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten
SMILESN#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(N)=O)cc5n4CC4CCS4=O)CC3)n2)c(F)c1.NCO.[CH2-]C(C)C.[CH3-].[CH3-].[W]
InChIInChI=1S/C31H31FN6O3S.C4H9.CH5NO.2CH3.W/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(36-30)21-8-11-37(12-9-21)18-29-35-27-7-6-22(31(34)39)15-28(27)38(29)17-24-10-13-42(24)40;1-4(2)3;2-1-3;;;/h1-7,14-15,21,24H,8-13,17-19H2,(H2,34,39);4H,1H2,2-3H3;3H,1-2H2;2*1H3;/q;-1;;2*-1;
InChIKeyGXQXYGPVFDGFFO-UHFFFAOYSA-N
MW904.78 g/mol
LogP5.29
Rot. Bonds9

About aminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten

aminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten (PubChem CID 178135724) has the molecular formula C38H51FN7O4SW-3 and a molecular weight of 904.78 g/mol. Its IUPAC name is aminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten.

Molecular Properties

Compound Nameaminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten
PubChem CID178135724
Molecular FormulaC38H51FN7O4SW-3
Molecular Weight904.78 g/mol
Exact Mass904.32
IUPAC Nameaminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten
SMILESN#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(N)=O)cc5n4CC4CCS4=O)CC3)n2)c(F)c1.NCO.[CH2-]C(C)C.[CH3-].[CH3-].[W]
InChIInChI=1S/C31H31FN6O3S.C4H9.CH5NO.2CH3.W/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(36-30)21-8-11-37(12-9-21)18-29-35-27-7-6-22(31(34)39)15-28(27)38(29)17-24-10-13-42(24)40;1-4(2)3;2-1-3;;;/h1-7,14-15,21,24H,8-13,17-19H2,(H2,34,39);4H,1H2,2-3H3;3H,1-2H2;2*1H3;/q;-1;;2*-1;
InChIKeyGXQXYGPVFDGFFO-UHFFFAOYSA-N
XLogP5.29
TPSA173.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.78
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611115
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
3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175799448
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
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
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
4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 178135051
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
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
N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide
CID 178135726
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

Frequently Asked Questions

What is the IUPAC name of aminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten?
The IUPAC name of aminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten (CID 178135724) is aminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten.
What is the SMILES notation for aminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten?
The canonical SMILES for aminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten is N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(N)=O)cc5n4CC4CCS4=O)CC3)n2)c(F)c1.NCO.[CH2-]C(C)C.[CH3-].[CH3-].[W].
What is the InChIKey of aminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten?
The InChIKey is GXQXYGPVFDGFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O3S.C4H9.CH5NO.2CH3.W/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(36-30)21-8-11-37(12-9-21)18-29-35-27-7-6-22(31(34)39)15-28(27)38(29)17-24-10-13-42(24)40;1-4(2)3;2-1-3;;;/h1-7,14-15,21,24H,8-13,17-19H2,(H2,34,39);4H,1H2,2-3H3;3H,1-2H2;2*1H3;/q;-1;;2*-1;.
What are the key properties of aminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten?
aminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten has a molecular weight of 904.78 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten is sourced from PubChem (CID 178135724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).