4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten

C31H37F3N7O3W- — CID 169179489

IUPAC4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten
SMILESC[C@H]1CCCN(Cc2c[c-]c(CN(O)c3cc(C4(Cc5nncn5C)COC4)cc(OCCCC#N)n3)c(C(F)(F)F)c2)C1.[W]
InChIInChI=1S/C31H37F3N7O3.W/c1-22-6-5-10-40(16-22)17-23-7-8-24(26(12-23)31(32,33)34)18-41(42)27-13-25(14-29(37-27)44-11-4-3-9-35)30(19-43-20-30)15-28-38-36-21-39(28)2;/h7,12-14,21-22,42H,3-6,10-11,15-20H2,1-2H3;/q-1;/t22-;/m0./s1
InChIKeyJAGGDDHLHAQISM-FTBISJDPSA-N
MW796.52 g/mol
LogP4.85
Rot. Bonds12

About 4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten

4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten (PubChem CID 169179489) has the molecular formula C31H37F3N7O3W- and a molecular weight of 796.52 g/mol. Its IUPAC name is 4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten.

Molecular Properties

Compound Name4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten
PubChem CID169179489
Molecular FormulaC31H37F3N7O3W-
Molecular Weight796.52 g/mol
Exact Mass796.24
IUPAC Name4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten
SMILESC[C@H]1CCCN(Cc2c[c-]c(CN(O)c3cc(C4(Cc5nncn5C)COC4)cc(OCCCC#N)n3)c(C(F)(F)F)c2)C1.[W]
InChIInChI=1S/C31H37F3N7O3.W/c1-22-6-5-10-40(16-22)17-23-7-8-24(26(12-23)31(32,33)34)18-41(42)27-13-25(14-29(37-27)44-11-4-3-9-35)30(19-43-20-30)15-28-38-36-21-39(28)2;/h7,12-14,21-22,42H,3-6,10-11,15-20H2,1-2H3;/q-1;/t22-;/m0./s1
InChIKeyJAGGDDHLHAQISM-FTBISJDPSA-N
XLogP4.85
TPSA112.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten?
The IUPAC name of 4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten (CID 169179489) is 4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten.
What is the SMILES notation for 4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten?
The canonical SMILES for 4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten is C[C@H]1CCCN(Cc2c[c-]c(CN(O)c3cc(C4(Cc5nncn5C)COC4)cc(OCCCC#N)n3)c(C(F)(F)F)c2)C1.[W].
What is the InChIKey of 4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten?
The InChIKey is JAGGDDHLHAQISM-FTBISJDPSA-N. The full InChI is InChI=1S/C31H37F3N7O3.W/c1-22-6-5-10-40(16-22)17-23-7-8-24(26(12-23)31(32,33)34)18-41(42)27-13-25(14-29(37-27)44-11-4-3-9-35)30(19-43-20-30)15-28-38-36-21-39(28)2;/h7,12-14,21-22,42H,3-6,10-11,15-20H2,1-2H3;/q-1;/t22-;/m0./s1.
What are the key properties of 4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten?
4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten has a molecular weight of 796.52 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[hydroxy-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]amino]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]butanenitrile;tungsten is sourced from PubChem (CID 169179489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).