3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid

C17H16F3N3O4 — CID 146218804

IUPAC3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid
SMILESO=C(O)CCOC1Cc2ccccc2C1Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c18-17(19,20)14-11(8-21-23-16(14)26)22-15-10-4-2-1-3-9(10)7-12(15)27-6-5-13(24)25/h1-4,8,12,15H,5-7H2,(H,24,25)(H2,22,23,26)
InChIKeyNGFBGILQRLQYEB-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.36
Rot. Bonds6

About 3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid

3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid (PubChem CID 146218804) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is 3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid
PubChem CID146218804
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid
SMILESO=C(O)CCOC1Cc2ccccc2C1Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c18-17(19,20)14-11(8-21-23-16(14)26)22-15-10-4-2-1-3-9(10)7-12(15)27-6-5-13(24)25/h1-4,8,12,15H,5-7H2,(H,24,25)(H2,22,23,26)
InChIKeyNGFBGILQRLQYEB-UHFFFAOYSA-N
XLogP2.36
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate
CID 153446806
3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid
CID 146218924
3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid
CID 146218813
3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid
CID 167173405
4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219080
methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
CID 146219517
4-[[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]-3-phenylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192629
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103816720
4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid
CID 23881282
4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167173452
6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 170219909
2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid
CID 146218550

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid?
The IUPAC name of 3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid (CID 146218804) is 3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid is O=C(O)CCOC1Cc2ccccc2C1Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid?
The InChIKey is NGFBGILQRLQYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c18-17(19,20)14-11(8-21-23-16(14)26)22-15-10-4-2-1-3-9(10)7-12(15)27-6-5-13(24)25/h1-4,8,12,15H,5-7H2,(H,24,25)(H2,22,23,26).
What are the key properties of 3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid?
3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid has a molecular weight of 383.33 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid is sourced from PubChem (CID 146218804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).