2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid

C18H18F3N3O4 — CID 119198752

IUPAC2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid
SMILESCc1cc(=O)c(C(=O)N(CC(=O)O)C(C)C)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O4/c1-10(2)23(9-15(26)27)17(28)16-14(25)7-11(3)24(22-16)13-6-4-5-12(8-13)18(19,20)21/h4-8,10H,9H2,1-3H3,(H,26,27)
InChIKeyFZRVWRVHXCVYID-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.49
Rot. Bonds5

About 2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid

2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid (PubChem CID 119198752) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid
PubChem CID119198752
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid
SMILESCc1cc(=O)c(C(=O)N(CC(=O)O)C(C)C)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O4/c1-10(2)23(9-15(26)27)17(28)16-14(25)7-11(3)24(22-16)13-6-4-5-12(8-13)18(19,20)21/h4-8,10H,9H2,1-3H3,(H,26,27)
InChIKeyFZRVWRVHXCVYID-UHFFFAOYSA-N
XLogP2.49
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-aminopropan-2-yl)-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119584444
N,6-dimethyl-N-[(3-methyldiazirin-3-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 167930649
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55395584
6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 32628634
6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 43052359
[(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 9063337
N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 120652808
N-(3-hydroxypropyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78821543
N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 38226597
N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55395307
cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid (CID 119198752) is 2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid is Cc1cc(=O)c(C(=O)N(CC(=O)O)C(C)C)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid?
The InChIKey is FZRVWRVHXCVYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-10(2)23(9-15(26)27)17(28)16-14(25)7-11(3)24(22-16)13-6-4-5-12(8-13)18(19,20)21/h4-8,10H,9H2,1-3H3,(H,26,27).
What are the key properties of 2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid?
2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid has a molecular weight of 397.35 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 119198752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).