azanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate

C24H22ClF3N4O7 — CID 67104810

IUPACazanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate
SMILESO=C([O-])CNC(=O)c1c(O)c(C(=O)NCc2ccccc2C(F)(F)F)c(O)n(Cc2ccccc2Cl)c1=O.[NH4+]
InChIInChI=1S/C24H19ClF3N3O7.H3N/c25-15-8-4-2-6-13(15)11-31-22(37)17(19(34)18(23(31)38)21(36)30-10-16(32)33)20(35)29-9-12-5-1-3-7-14(12)24(26,27)28;/h1-8,34,37H,9-11H2,(H,29,35)(H,30,36)(H,32,33);1H3
InChIKeyDWKUBOZHWFBCKJ-UHFFFAOYSA-N
MW570.91 g/mol
LogP1.77
Rot. Bonds8

About azanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate

azanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate (PubChem CID 67104810) has the molecular formula C24H22ClF3N4O7 and a molecular weight of 570.91 g/mol. Its IUPAC name is azanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nameazanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate
PubChem CID67104810
Molecular FormulaC24H22ClF3N4O7
Molecular Weight570.91 g/mol
Exact Mass570.11
IUPAC Nameazanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate
SMILESO=C([O-])CNC(=O)c1c(O)c(C(=O)NCc2ccccc2C(F)(F)F)c(O)n(Cc2ccccc2Cl)c1=O.[NH4+]
InChIInChI=1S/C24H19ClF3N3O7.H3N/c25-15-8-4-2-6-13(15)11-31-22(37)17(19(34)18(23(31)38)21(36)30-10-16(32)33)20(35)29-9-12-5-1-3-7-14(12)24(26,27)28;/h1-8,34,37H,9-11H2,(H,29,35)(H,30,36)(H,32,33);1H3
InChIKeyDWKUBOZHWFBCKJ-UHFFFAOYSA-N
XLogP1.77
TPSA197.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.91
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of azanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate?
The IUPAC name of azanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate (CID 67104810) is azanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for azanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate?
The canonical SMILES for azanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate is O=C([O-])CNC(=O)c1c(O)c(C(=O)NCc2ccccc2C(F)(F)F)c(O)n(Cc2ccccc2Cl)c1=O.[NH4+].
What is the InChIKey of azanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate?
The InChIKey is DWKUBOZHWFBCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O7.H3N/c25-15-8-4-2-6-13(15)11-31-22(37)17(19(34)18(23(31)38)21(36)30-10-16(32)33)20(35)29-9-12-5-1-3-7-14(12)24(26,27)28;/h1-8,34,37H,9-11H2,(H,29,35)(H,30,36)(H,32,33);1H3.
What are the key properties of azanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate?
azanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate has a molecular weight of 570.91 g/mol, XLogP of 1.77, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 67104810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).