[1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite

C22H28F4N4O4S — CID 174642040

IUPAC[1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1C1CCCCC1)c1ccc(C(C)(N)OS(=O)O)c(F)c1
InChIInChI=1S/C22H28F4N4O4S/c1-13(14-8-9-17(18(23)10-14)21(2,27)34-35(32)33)20(31)28-12-16-11-19(22(24,25)26)29-30(16)15-6-4-3-5-7-15/h8-11,13,15H,3-7,12,27H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyLNHDPEHRIKCTCA-UHFFFAOYSA-N
MW520.55 g/mol
LogP4.25
Rot. Bonds8

About [1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite

[1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite (PubChem CID 174642040) has the molecular formula C22H28F4N4O4S and a molecular weight of 520.55 g/mol. Its IUPAC name is [1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite.

Molecular Properties

Compound Name[1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite
PubChem CID174642040
Molecular FormulaC22H28F4N4O4S
Molecular Weight520.55 g/mol
Exact Mass520.18
IUPAC Name[1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1C1CCCCC1)c1ccc(C(C)(N)OS(=O)O)c(F)c1
InChIInChI=1S/C22H28F4N4O4S/c1-13(14-8-9-17(18(23)10-14)21(2,27)34-35(32)33)20(31)28-12-16-11-19(22(24,25)26)29-30(16)15-6-4-3-5-7-15/h8-11,13,15H,3-7,12,27H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyLNHDPEHRIKCTCA-UHFFFAOYSA-N
XLogP4.25
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide
CID 57335608
4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide
CID 68781479
2-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine
CID 174571778
N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide
CID 71566026
2-(2-cyclohexylethenyl)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174557094
N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 71565658
2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 70816411
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide
CID 71565515
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(piperidin-1-ylmethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71534803
3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine
CID 174571815
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide
CID 71557523
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3-nitroso-2,3-dihydro-1H-inden-5-yl)propanamide
CID 91238259

Frequently Asked Questions

What is the IUPAC name of [1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite?
The IUPAC name of [1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite (CID 174642040) is [1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite.
What is the SMILES notation for [1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite?
The canonical SMILES for [1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite is CC(C(=O)NCc1cc(C(F)(F)F)nn1C1CCCCC1)c1ccc(C(C)(N)OS(=O)O)c(F)c1.
What is the InChIKey of [1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite?
The InChIKey is LNHDPEHRIKCTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N4O4S/c1-13(14-8-9-17(18(23)10-14)21(2,27)34-35(32)33)20(31)28-12-16-11-19(22(24,25)26)29-30(16)15-6-4-3-5-7-15/h8-11,13,15H,3-7,12,27H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of [1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite?
[1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite has a molecular weight of 520.55 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite is sourced from PubChem (CID 174642040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).