2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid

C22H24F3N3O7 — CID 58238034

IUPAC2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid
SMILESCC(C)(C)CNC(=O)c1c(O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C22H24F3N3O7/c1-21(2,3)10-27-18(33)15-16(31)14(17(32)26-8-13(29)30)19(34)28(20(15)35)9-11-6-4-5-7-12(11)22(23,24)25/h4-7,31,34H,8-10H2,1-3H3,(H,26,32)(H,27,33)(H,29,30)
InChIKeyCNAKSOFURPPDFZ-UHFFFAOYSA-N
MW499.44 g/mol
LogP1.92
Rot. Bonds7

About 2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid

2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 58238034) has the molecular formula C22H24F3N3O7 and a molecular weight of 499.44 g/mol. Its IUPAC name is 2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid
PubChem CID58238034
Molecular FormulaC22H24F3N3O7
Molecular Weight499.44 g/mol
Exact Mass499.16
IUPAC Name2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid
SMILESCC(C)(C)CNC(=O)c1c(O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C22H24F3N3O7/c1-21(2,3)10-27-18(33)15-16(31)14(17(32)26-8-13(29)30)19(34)28(20(15)35)9-11-6-4-5-7-12(11)22(23,24)25/h4-7,31,34H,8-10H2,1-3H3,(H,26,32)(H,27,33)(H,29,30)
InChIKeyCNAKSOFURPPDFZ-UHFFFAOYSA-N
XLogP1.92
TPSA157.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid (CID 58238034) is 2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid is CC(C)(C)CNC(=O)c1c(O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2C(F)(F)F)c1=O.
What is the InChIKey of 2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is CNAKSOFURPPDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O7/c1-21(2,3)10-27-18(33)15-16(31)14(17(32)26-8-13(29)30)19(34)28(20(15)35)9-11-6-4-5-7-12(11)22(23,24)25/h4-7,31,34H,8-10H2,1-3H3,(H,26,32)(H,27,33)(H,29,30).
What are the key properties of 2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid?
2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 499.44 g/mol, XLogP of 1.92, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,2-dimethylpropylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 58238034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).