6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid

C14H12ClF3N4O4 — CID 167472161

IUPAC6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid
SMILESC[C@@H](Cn1c(Cl)ccc(C(=O)O)c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C14H12ClF3N4O4/c1-6(5-22-9(15)3-2-7(12(22)24)13(25)26)20-8-4-19-21-11(23)10(8)14(16,17)18/h2-4,6H,5H2,1H3,(H,25,26)(H2,20,21,23)/t6-/m0/s1
InChIKeySCYGHWDRUUQIGG-LURJTMIESA-N
MW392.72 g/mol
LogP1.80
Rot. Bonds5

About 6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid

6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid (PubChem CID 167472161) has the molecular formula C14H12ClF3N4O4 and a molecular weight of 392.72 g/mol. Its IUPAC name is 6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid
PubChem CID167472161
Molecular FormulaC14H12ClF3N4O4
Molecular Weight392.72 g/mol
Exact Mass392.05
IUPAC Name6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid
SMILESC[C@@H](Cn1c(Cl)ccc(C(=O)O)c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C14H12ClF3N4O4/c1-6(5-22-9(15)3-2-7(12(22)24)13(25)26)20-8-4-19-21-11(23)10(8)14(16,17)18/h2-4,6H,5H2,1H3,(H,25,26)(H2,20,21,23)/t6-/m0/s1
InChIKeySCYGHWDRUUQIGG-LURJTMIESA-N
XLogP1.80
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.72
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid
CID 175531251
4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167173452
4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175839669
methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
CID 146219517
4-[1-(dichloromethoxy)propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175845860
methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate
CID 167442375
5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one
CID 167472140
4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175531234
3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid
CID 146218813
4-[[(2S)-1-[(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 166132304
4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175390409
2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide
CID 167442413

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid (CID 167472161) is 6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid is C[C@@H](Cn1c(Cl)ccc(C(=O)O)c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid?
The InChIKey is SCYGHWDRUUQIGG-LURJTMIESA-N. The full InChI is InChI=1S/C14H12ClF3N4O4/c1-6(5-22-9(15)3-2-7(12(22)24)13(25)26)20-8-4-19-21-11(23)10(8)14(16,17)18/h2-4,6H,5H2,1H3,(H,25,26)(H2,20,21,23)/t6-/m0/s1.
What are the key properties of 6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid?
6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid has a molecular weight of 392.72 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 167472161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).