5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid

C27H29F3N4O4 — CID 157277812

IUPAC5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid
SMILESCC(C)C[C@@H](COc1ccc(-c2ccc(C(F)(F)F)nn2)cn1)Nc1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C27H29F3N4O4/c1-17(2)14-21(32-20-9-6-18(7-10-20)23(35)4-3-5-26(36)37)16-38-25-13-8-19(15-31-25)22-11-12-24(34-33-22)27(28,29)30/h6-13,15,17,21,32H,3-5,14,16H2,1-2H3,(H,36,37)/t21-/m0/s1
InChIKeyAZHQVEGMVRDIHB-NRFANRHFSA-N
MW530.55 g/mol
LogP5.90
Rot. Bonds13

About 5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid

5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid (PubChem CID 157277812) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid
PubChem CID157277812
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC Name5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid
SMILESCC(C)C[C@@H](COc1ccc(-c2ccc(C(F)(F)F)nn2)cn1)Nc1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C27H29F3N4O4/c1-17(2)14-21(32-20-9-6-18(7-10-20)23(35)4-3-5-26(36)37)16-38-25-13-8-19(15-31-25)22-11-12-24(34-33-22)27(28,29)30/h6-13,15,17,21,32H,3-5,14,16H2,1-2H3,(H,36,37)/t21-/m0/s1
InChIKeyAZHQVEGMVRDIHB-NRFANRHFSA-N
XLogP5.90
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid with MolForge

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Related Compounds

4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid
CID 161099199
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158149575
5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid
CID 148647907
5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158375787
5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid
CID 158294468
3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid
CID 146224314
ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate
CID 161212816
3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid
CID 150541010
5-[4-[[(2S,3S)-1-[3-fluoro-4-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 152853397
5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid
CID 157078299
3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 135263684
5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid
CID 158603724

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid (CID 157277812) is 5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid is CC(C)C[C@@H](COc1ccc(-c2ccc(C(F)(F)F)nn2)cn1)Nc1ccc(C(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The InChIKey is AZHQVEGMVRDIHB-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-17(2)14-21(32-20-9-6-18(7-10-20)23(35)4-3-5-26(36)37)16-38-25-13-8-19(15-31-25)22-11-12-24(34-33-22)27(28,29)30/h6-13,15,17,21,32H,3-5,14,16H2,1-2H3,(H,36,37)/t21-/m0/s1.
What are the key properties of 5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid?
5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid has a molecular weight of 530.55 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 157277812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).