lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide

C27H36F2LiN4O2S- — CID 171837801

IUPAClithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide
SMILES[H]/[C-]=C(\N[C@@H]1CCCN(CCN2CCC(SC)C2)C1)C1=C(C(=[N-])c2ccc(C(C)(F)F)cc2O)COC1.[Li+]
InChIInChI=1S/C27H36F2N4O2S.Li/c1-18(31-20-5-4-9-32(14-20)11-12-33-10-8-21(15-33)36-3)23-16-35-17-24(23)26(30)22-7-6-19(13-25(22)34)27(2,28)29;/h1,6-7,13,20-21,31,34H,4-5,8-12,14-17H2,2-3H3;/q-2;+1/t20-,21?;/m1./s1
InChIKeyFAJFURXGNJIEQB-RTIDRIBKSA-N
MW525.62 g/mol
LogP1.00
Rot. Bonds10

About lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide

lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide (PubChem CID 171837801) has the molecular formula C27H36F2LiN4O2S- and a molecular weight of 525.62 g/mol. Its IUPAC name is lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide.

Molecular Properties

Compound Namelithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide
PubChem CID171837801
Molecular FormulaC27H36F2LiN4O2S-
Molecular Weight525.62 g/mol
Exact Mass525.27
IUPAC Namelithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide
SMILES[H]/[C-]=C(\N[C@@H]1CCCN(CCN2CCC(SC)C2)C1)C1=C(C(=[N-])c2ccc(C(C)(F)F)cc2O)COC1.[Li+]
InChIInChI=1S/C27H36F2N4O2S.Li/c1-18(31-20-5-4-9-32(14-20)11-12-33-10-8-21(15-33)36-3)23-16-35-17-24(23)26(30)22-7-6-19(13-25(22)34)27(2,28)29;/h1,6-7,13,20-21,31,34H,4-5,8-12,14-17H2,2-3H3;/q-2;+1/t20-,21?;/m1./s1
InChIKeyFAJFURXGNJIEQB-RTIDRIBKSA-N
XLogP1.00
TPSA70.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide with MolForge

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Related Compounds

1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol
CID 171837879
1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol
CID 175617828
2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol
CID 171838150
2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137594
2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol
CID 171837931
2-(3-methylsulfanylpyrrolidin-1-yl)ethanol
CID 131031599
2-[(3R)-3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-1-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethanone
CID 175617833
N-[(3R)-1-[2-(4-tert-butylphenyl)ethyl]piperidin-3-yl]propanamide
CID 100707416
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
2-(3-methylsulfanylpiperidin-1-yl)ethanamine
CID 130909559
1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-ol
CID 46739874
4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol
CID 171837916

Frequently Asked Questions

What is the IUPAC name of lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide?
The IUPAC name of lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide (CID 171837801) is lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide.
What is the SMILES notation for lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide?
The canonical SMILES for lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide is [H]/[C-]=C(\N[C@@H]1CCCN(CCN2CCC(SC)C2)C1)C1=C(C(=[N-])c2ccc(C(C)(F)F)cc2O)COC1.[Li+].
What is the InChIKey of lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide?
The InChIKey is FAJFURXGNJIEQB-RTIDRIBKSA-N. The full InChI is InChI=1S/C27H36F2N4O2S.Li/c1-18(31-20-5-4-9-32(14-20)11-12-33-10-8-21(15-33)36-3)23-16-35-17-24(23)26(30)22-7-6-19(13-25(22)34)27(2,28)29;/h1,6-7,13,20-21,31,34H,4-5,8-12,14-17H2,2-3H3;/q-2;+1/t20-,21?;/m1./s1.
What are the key properties of lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide?
lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide has a molecular weight of 525.62 g/mol, XLogP of 1.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide is sourced from PubChem (CID 171837801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).