2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid

C18H12ClF3N4O5 — CID 54749350

IUPAC2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc(Cl)cnc2n(Cc2ccc(C(F)(F)F)nc2)c1=O
InChIInChI=1S/C18H12ClF3N4O5/c19-9-3-10-14(29)13(16(30)25-6-12(27)28)17(31)26(15(10)24-5-9)7-8-1-2-11(23-4-8)18(20,21)22/h1-5,29H,6-7H2,(H,25,30)(H,27,28)
InChIKeyCYJHUVHEMIOHMC-UHFFFAOYSA-N
MW456.76 g/mol
LogP2.03
Rot. Bonds5

About 2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid

2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid (PubChem CID 54749350) has the molecular formula C18H12ClF3N4O5 and a molecular weight of 456.76 g/mol. Its IUPAC name is 2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid
PubChem CID54749350
Molecular FormulaC18H12ClF3N4O5
Molecular Weight456.76 g/mol
Exact Mass456.04
IUPAC Name2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc(Cl)cnc2n(Cc2ccc(C(F)(F)F)nc2)c1=O
InChIInChI=1S/C18H12ClF3N4O5/c19-9-3-10-14(29)13(16(30)25-6-12(27)28)17(31)26(15(10)24-5-9)7-8-1-2-11(23-4-8)18(20,21)22/h1-5,29H,6-7H2,(H,25,30)(H,27,28)
InChIKeyCYJHUVHEMIOHMC-UHFFFAOYSA-N
XLogP2.03
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.76
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-Hydroxy-1-methyl-2-oxo-7-pyridin-3-yl-1,8-naphthyridine-3-carbonyl)amino]acetic acid
CID 54739165
N-[(3-chloro-4-fluoro-phenyl)methyl]-1,4-dihydroxy-2-oxo-1,8-naphthyridine-3-carboxamide
CID 76321849
1,8-Naphthyridine-3-carboxamide, 1,2-dihydro-4-hydroxy-2-oxo-1-phenyl-N-(3-pyridinylmethyl)-
CID 54715434
N-[(3-chloro-4-fluoro-phenyl)methyl]-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxamide
CID 76336307
N-(2-Chlorophenyl)-1-(3-fluorophenyl)-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 54727107
N-(4-chlorophenyl)-4-hydroxy-2-oxo-1-phenyl-1,8-naphthyridine-3-carboxamide
CID 54722013
N-(6-chloro-3-pyridinyl)-4-hydroxy-2-oxo-1-phenyl-1,8-naphthyridine-3-carboxamide
CID 54722017
N-(3-Chlorophenyl)-4-hydroxy-2-oxo-1-phenyl-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 54722020
N-(2-Chlorophenyl)-1-(4-fluorophenyl)-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 54726970
N-[(4-Chlorophenyl)methyl]-1-(4-fluorophenyl)-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 54726991
N-(4-Chlorophenyl)-1-(3-fluorophenyl)-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 54727109
N-(3-Chloro-4-fluorophenyl)-1-(3-fluorophenyl)-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 54727111

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid (CID 54749350) is 2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cc(Cl)cnc2n(Cc2ccc(C(F)(F)F)nc2)c1=O.
What is the InChIKey of 2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The InChIKey is CYJHUVHEMIOHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O5/c19-9-3-10-14(29)13(16(30)25-6-12(27)28)17(31)26(15(10)24-5-9)7-8-1-2-11(23-4-8)18(20,21)22/h1-5,29H,6-7H2,(H,25,30)(H,27,28).
What are the key properties of 2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid has a molecular weight of 456.76 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54749350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).